bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;S-tert-butyl 3-(1-methylcyclopropyl)-3-oxopropanethioate;2-ethyl-1,3-thiazole-4-carboxylic acid;methane;2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

C36H67N3O8S16 — CID 158546332

IUPACbis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;S-tert-butyl 3-(1-methylcyclopropyl)-3-oxopropanethioate;2-ethyl-1,3-thiazole-4-carboxylic acid;methane;2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESC.C.C.C.C.C.C.CC(C)(C)SC(=O)CC(=O)C1(C)CC1.CC1(C(=O)CC(=O)NCc2nc(C(=O)O)cs2)CC1.CCc1nc(C(=O)O)cs1.S=S=S=S=S=S=S=S=S=S=S=S=S
InChIInChI=1S/C12H14N2O4S.C11H18O2S.C6H7NO2S.7CH4.S13/c1-12(2-3-12)8(15)4-9(16)13-5-10-14-7(6-19-10)11(17)18;1-10(2,3)14-9(13)7-8(12)11(4)5-6-11;1-2-5-7-4(3-10-5)6(8)9;;;;;;;;1-3-5-7-9-11-13-12-10-8-6-4-2/h6H,2-5H2,1H3,(H,13,16)(H,17,18);5-7H2,1-4H3;3H,2H2,1H3,(H,8,9);7*1H4;
InChIKeyHPDSPGBKTDPQJW-UHFFFAOYSA-N
MW1183.02 g/mol
LogP9.85
Rot. Bonds11

About bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;S-tert-butyl 3-(1-methylcyclopropyl)-3-oxopropanethioate;2-ethyl-1,3-thiazole-4-carboxylic acid;methane;2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;S-tert-butyl 3-(1-methylcyclopropyl)-3-oxopropanethioate;2-ethyl-1,3-thiazole-4-carboxylic acid;methane;2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 158546332) has the molecular formula C36H67N3O8S16 and a molecular weight of 1183.02 g/mol. Its IUPAC name is bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;S-tert-butyl 3-(1-methylcyclopropyl)-3-oxopropanethioate;2-ethyl-1,3-thiazole-4-carboxylic acid;methane;2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Namebis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;S-tert-butyl 3-(1-methylcyclopropyl)-3-oxopropanethioate;2-ethyl-1,3-thiazole-4-carboxylic acid;methane;2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID158546332
Molecular FormulaC36H67N3O8S16
Molecular Weight1183.02 g/mol
Exact Mass1181.05
IUPAC Namebis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;S-tert-butyl 3-(1-methylcyclopropyl)-3-oxopropanethioate;2-ethyl-1,3-thiazole-4-carboxylic acid;methane;2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESC.C.C.C.C.C.C.CC(C)(C)SC(=O)CC(=O)C1(C)CC1.CC1(C(=O)CC(=O)NCc2nc(C(=O)O)cs2)CC1.CCc1nc(C(=O)O)cs1.S=S=S=S=S=S=S=S=S=S=S=S=S
InChIInChI=1S/C12H14N2O4S.C11H18O2S.C6H7NO2S.7CH4.S13/c1-12(2-3-12)8(15)4-9(16)13-5-10-14-7(6-19-10)11(17)18;1-10(2,3)14-9(13)7-8(12)11(4)5-6-11;1-2-5-7-4(3-10-5)6(8)9;;;;;;;;1-3-5-7-9-11-13-12-10-8-6-4-2/h6H,2-5H2,1H3,(H,13,16)(H,17,18);5-7H2,1-4H3;3H,2H2,1H3,(H,8,9);7*1H4;
InChIKeyHPDSPGBKTDPQJW-UHFFFAOYSA-N
XLogP9.85
TPSA180.69 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001183.02
LogP ≤ 59.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;S-tert-butyl 3-(1-methylcyclopropyl)-3-oxopropanethioate;2-ethyl-1,3-thiazole-4-carboxylic acid;methane;2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

2-(2-(2-((3-(1-((S)-6-((R)-4-amino-4-oxo-2-tetradecanamidobutanamido)-3-oxoheptanamido)cyclopropyl)-3-oxopropanamido)methyl)thiazol-4-yl)-1-imino-2-oxoethyl)thiazole-4-carboxylic acid
CID 138857330
2-(2-(2-((3-(1-((S)-6-((R)-4-amino-4-oxo-2-tetradecanamidobutanamido)-3-oxoheptanamido)cyclopropyl)-3-oxopropanamido)methyl)thiazol-4-yl)-2-oxoacetyl)thiazole-4-carboxylic acid
CID 138857350
2-[(4S)-2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
CID 137452542
2-[2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
CID 137452544
2-[(4S)-2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
CID 137452568
2-[2-[[[3-[1-[(2-Methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
CID 137452569
2-[2-[5-[1-[[(6S,11R)-13-amino-6-methyl-3,8,10,13-tetraoxo-11-(tetradecanoylamino)tridecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
CID 147159903
2-[2-[[[3-(1-Methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
CID 149116845
2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;azane;S-tert-butyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanethioate;2-[(4S)-2-[[[3-(1-chlorocyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;methane
CID 157406190
azane;S-tert-butyl 3-(1-methylcyclopropyl)-3-oxopropanethioate;2-[(4S)-2-(chloromethyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;methane;2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[(sulfanylidene-lambda4-sulfanylidene)-lambda4-sulfanylidene]-lambda4-sulfanylidene]-lambda4-sulfanylidene]-lambda4-sulfanylidene]-lambda4-sulfane
CID 157441079
azane;S-tert-butyl 3-(1-methylcyclopropyl)-3-oxopropanethioate;(4R)-2-[2-(chloromethyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4R)-2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[[[(sulfanylidene-lambda4-sulfanylidene)-lambda4-sulfanylidene]-lambda4-sulfanylidene]-lambda4-sulfanylidene]-lambda4-sulfanylidene]-lambda4-sulfanylidene]-lambda4-sulfanylidene]-lambda4-sulfane
CID 158032473
2-[2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
CID 159051051

Frequently Asked Questions

What is the IUPAC name of bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;S-tert-butyl 3-(1-methylcyclopropyl)-3-oxopropanethioate;2-ethyl-1,3-thiazole-4-carboxylic acid;methane;2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;S-tert-butyl 3-(1-methylcyclopropyl)-3-oxopropanethioate;2-ethyl-1,3-thiazole-4-carboxylic acid;methane;2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 158546332) is bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;S-tert-butyl 3-(1-methylcyclopropyl)-3-oxopropanethioate;2-ethyl-1,3-thiazole-4-carboxylic acid;methane;2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;S-tert-butyl 3-(1-methylcyclopropyl)-3-oxopropanethioate;2-ethyl-1,3-thiazole-4-carboxylic acid;methane;2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;S-tert-butyl 3-(1-methylcyclopropyl)-3-oxopropanethioate;2-ethyl-1,3-thiazole-4-carboxylic acid;methane;2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is C.C.C.C.C.C.C.CC(C)(C)SC(=O)CC(=O)C1(C)CC1.CC1(C(=O)CC(=O)NCc2nc(C(=O)O)cs2)CC1.CCc1nc(C(=O)O)cs1.S=S=S=S=S=S=S=S=S=S=S=S=S.
What is the InChIKey of bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;S-tert-butyl 3-(1-methylcyclopropyl)-3-oxopropanethioate;2-ethyl-1,3-thiazole-4-carboxylic acid;methane;2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is HPDSPGBKTDPQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S.C11H18O2S.C6H7NO2S.7CH4.S13/c1-12(2-3-12)8(15)4-9(16)13-5-10-14-7(6-19-10)11(17)18;1-10(2,3)14-9(13)7-8(12)11(4)5-6-11;1-2-5-7-4(3-10-5)6(8)9;;;;;;;;1-3-5-7-9-11-13-12-10-8-6-4-2/h6H,2-5H2,1H3,(H,13,16)(H,17,18);5-7H2,1-4H3;3H,2H2,1H3,(H,8,9);7*1H4;.
What are the key properties of bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;S-tert-butyl 3-(1-methylcyclopropyl)-3-oxopropanethioate;2-ethyl-1,3-thiazole-4-carboxylic acid;methane;2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;S-tert-butyl 3-(1-methylcyclopropyl)-3-oxopropanethioate;2-ethyl-1,3-thiazole-4-carboxylic acid;methane;2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 1183.02 g/mol, XLogP of 9.85, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;S-tert-butyl 3-(1-methylcyclopropyl)-3-oxopropanethioate;2-ethyl-1,3-thiazole-4-carboxylic acid;methane;2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 158546332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).