4-[(5E)-4-oxo-5-[4-oxo-3-[4-oxo-4-[[(1S,3R,6S,8S)-1-tricyclo[4.3.1.03,8]decanyl]amino]butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(1S,3R,4S,6S,8S)-4-tricyclo[4.3.1.03,8]decanyl]butanamide

C34H44N4O4S4 — CID 124834526

IUPAC4-[(5E)-4-oxo-5-[4-oxo-3-[4-oxo-4-[[(1S,3R,6S,8S)-1-tricyclo[4.3.1.03,8]decanyl]amino]butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(1S,3R,4S,6S,8S)-4-tricyclo[4.3.1.03,8]decanyl]butanamide
SMILESO=C(CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)N[C@@]34C[C@H]5CC[C@H](C3)[C@@H](C5)C4)C2=O)SC1=S)N[C@H]1C[C@H]2C[C@H]3C[C@@H](C2)[C@H]1C3
InChIInChI=1S/C34H44N4O4S4/c39-26(35-25-14-20-9-19-11-22(12-20)24(25)13-19)3-1-7-37-30(41)28(45-32(37)43)29-31(42)38(33(44)46-29)8-2-4-27(40)36-34-15-18-5-6-21(16-34)23(10-18)17-34/h18-25H,1-17H2,(H,35,39)(H,36,40)/b29-28+/t18-,19-,20-,21+,22-,23-,24+,25-,34-/m0/s1
InChIKeyXKLYZHYCBDGEIV-KJQBEIOZSA-N
MW701.02 g/mol
LogP5.50
Rot. Bonds10

About 4-[(5E)-4-oxo-5-[4-oxo-3-[4-oxo-4-[[(1S,3R,6S,8S)-1-tricyclo[4.3.1.03,8]decanyl]amino]butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(1S,3R,4S,6S,8S)-4-tricyclo[4.3.1.03,8]decanyl]butanamide

4-[(5E)-4-oxo-5-[4-oxo-3-[4-oxo-4-[[(1S,3R,6S,8S)-1-tricyclo[4.3.1.03,8]decanyl]amino]butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(1S,3R,4S,6S,8S)-4-tricyclo[4.3.1.03,8]decanyl]butanamide (PubChem CID 124834526) has the molecular formula C34H44N4O4S4 and a molecular weight of 701.02 g/mol. Its IUPAC name is 4-[(5E)-4-oxo-5-[4-oxo-3-[4-oxo-4-[[(1S,3R,6S,8S)-1-tricyclo[4.3.1.03,8]decanyl]amino]butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(1S,3R,4S,6S,8S)-4-tricyclo[4.3.1.03,8]decanyl]butanamide.

Molecular Properties

Compound Name4-[(5E)-4-oxo-5-[4-oxo-3-[4-oxo-4-[[(1S,3R,6S,8S)-1-tricyclo[4.3.1.03,8]decanyl]amino]butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(1S,3R,4S,6S,8S)-4-tricyclo[4.3.1.03,8]decanyl]butanamide
PubChem CID124834526
Molecular FormulaC34H44N4O4S4
Molecular Weight701.02 g/mol
Exact Mass700.22
IUPAC Name4-[(5E)-4-oxo-5-[4-oxo-3-[4-oxo-4-[[(1S,3R,6S,8S)-1-tricyclo[4.3.1.03,8]decanyl]amino]butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(1S,3R,4S,6S,8S)-4-tricyclo[4.3.1.03,8]decanyl]butanamide
SMILESO=C(CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)N[C@@]34C[C@H]5CC[C@H](C3)[C@@H](C5)C4)C2=O)SC1=S)N[C@H]1C[C@H]2C[C@H]3C[C@@H](C2)[C@H]1C3
InChIInChI=1S/C34H44N4O4S4/c39-26(35-25-14-20-9-19-11-22(12-20)24(25)13-19)3-1-7-37-30(41)28(45-32(37)43)29-31(42)38(33(44)46-29)8-2-4-27(40)36-34-15-18-5-6-21(16-34)23(10-18)17-34/h18-25H,1-17H2,(H,35,39)(H,36,40)/b29-28+/t18-,19-,20-,21+,22-,23-,24+,25-,34-/m0/s1
InChIKeyXKLYZHYCBDGEIV-KJQBEIOZSA-N
XLogP5.50
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.02
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[(5E)-4-oxo-5-[4-oxo-3-[4-oxo-4-[[(1S,3R,6S,8S)-1-tricyclo[4.3.1.03,8]decanyl]amino]butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(1S,3R,4S,6S,8S)-4-tricyclo[4.3.1.03,8]decanyl]butanamide with MolForge

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Related Compounds

4-[(5E)-4-oxo-5-[4-oxo-3-[4-oxo-4-[[(1S,3R,6S,8R)-1-tricyclo[4.3.1.03,8]decanyl]amino]butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(1R,3S,4R,6R,8S)-4-tricyclo[4.3.1.03,8]decanyl]butanamide
CID 99664099
4-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(7-tricyclo[5.3.1.03,9]undecanyl)butanamide
CID 143386380
N-cyclopentyl-4-[(5E)-5-[3-[4-(cyclopentylamino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 6201434
N-(1-adamantyl)-4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide
CID 4760263
N-(1-adamantyl)-4-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 2851912
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-adamantyl)butanamide
CID 8835238
N-(1-adamantyl)-7-(1,3-dioxoisoindol-2-yl)heptanamide
CID 3848841
N-(1-adamantyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 4759241
N-(1-adamantyl)-6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6203646
N-(1-adamantyl)-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6204561
N-(1-adamantyl)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
CID 7344319
N-(1-adamantyl)-3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanamide
CID 2886039

Frequently Asked Questions

What is the IUPAC name of 4-[(5E)-4-oxo-5-[4-oxo-3-[4-oxo-4-[[(1S,3R,6S,8S)-1-tricyclo[4.3.1.03,8]decanyl]amino]butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(1S,3R,4S,6S,8S)-4-tricyclo[4.3.1.03,8]decanyl]butanamide?
The IUPAC name of 4-[(5E)-4-oxo-5-[4-oxo-3-[4-oxo-4-[[(1S,3R,6S,8S)-1-tricyclo[4.3.1.03,8]decanyl]amino]butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(1S,3R,4S,6S,8S)-4-tricyclo[4.3.1.03,8]decanyl]butanamide (CID 124834526) is 4-[(5E)-4-oxo-5-[4-oxo-3-[4-oxo-4-[[(1S,3R,6S,8S)-1-tricyclo[4.3.1.03,8]decanyl]amino]butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(1S,3R,4S,6S,8S)-4-tricyclo[4.3.1.03,8]decanyl]butanamide.
What is the SMILES notation for 4-[(5E)-4-oxo-5-[4-oxo-3-[4-oxo-4-[[(1S,3R,6S,8S)-1-tricyclo[4.3.1.03,8]decanyl]amino]butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(1S,3R,4S,6S,8S)-4-tricyclo[4.3.1.03,8]decanyl]butanamide?
The canonical SMILES for 4-[(5E)-4-oxo-5-[4-oxo-3-[4-oxo-4-[[(1S,3R,6S,8S)-1-tricyclo[4.3.1.03,8]decanyl]amino]butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(1S,3R,4S,6S,8S)-4-tricyclo[4.3.1.03,8]decanyl]butanamide is O=C(CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)N[C@@]34C[C@H]5CC[C@H](C3)[C@@H](C5)C4)C2=O)SC1=S)N[C@H]1C[C@H]2C[C@H]3C[C@@H](C2)[C@H]1C3.
What is the InChIKey of 4-[(5E)-4-oxo-5-[4-oxo-3-[4-oxo-4-[[(1S,3R,6S,8S)-1-tricyclo[4.3.1.03,8]decanyl]amino]butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(1S,3R,4S,6S,8S)-4-tricyclo[4.3.1.03,8]decanyl]butanamide?
The InChIKey is XKLYZHYCBDGEIV-KJQBEIOZSA-N. The full InChI is InChI=1S/C34H44N4O4S4/c39-26(35-25-14-20-9-19-11-22(12-20)24(25)13-19)3-1-7-37-30(41)28(45-32(37)43)29-31(42)38(33(44)46-29)8-2-4-27(40)36-34-15-18-5-6-21(16-34)23(10-18)17-34/h18-25H,1-17H2,(H,35,39)(H,36,40)/b29-28+/t18-,19-,20-,21+,22-,23-,24+,25-,34-/m0/s1.
What are the key properties of 4-[(5E)-4-oxo-5-[4-oxo-3-[4-oxo-4-[[(1S,3R,6S,8S)-1-tricyclo[4.3.1.03,8]decanyl]amino]butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(1S,3R,4S,6S,8S)-4-tricyclo[4.3.1.03,8]decanyl]butanamide?
4-[(5E)-4-oxo-5-[4-oxo-3-[4-oxo-4-[[(1S,3R,6S,8S)-1-tricyclo[4.3.1.03,8]decanyl]amino]butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(1S,3R,4S,6S,8S)-4-tricyclo[4.3.1.03,8]decanyl]butanamide has a molecular weight of 701.02 g/mol, XLogP of 5.50, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5E)-4-oxo-5-[4-oxo-3-[4-oxo-4-[[(1S,3R,6S,8S)-1-tricyclo[4.3.1.03,8]decanyl]amino]butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(1S,3R,4S,6S,8S)-4-tricyclo[4.3.1.03,8]decanyl]butanamide is sourced from PubChem (CID 124834526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).