CID 58321446

C41H47N3O4S4 — CID 58321446

IUPAC—
SMILES[CH]CCCCCCCCCSc1ccc(N2c3ccc(C=CC=c4s/c(=C5/SC(=S)N(CCC)C5=O)n(CC(=O)O)c4=O)cc3C3CCCC32)cc1
InChIInChI=1S/C41H47N3O4S4/c1-3-5-6-7-8-9-10-11-25-50-30-21-19-29(20-22-30)44-33-16-13-15-31(33)32-26-28(18-23-34(32)44)14-12-17-35-38(47)43(27-36(45)46)40(51-35)37-39(48)42(24-4-2)41(49)52-37/h1,12,14,17-23,26,31,33H,3-11,13,15-16,24-25,27H2,2H3,(H,45,46)/b14-12?,35-17?,40-37+
InChIKeyVWHHEXDIEBFROO-MEKXREDXSA-N
MW774.11 g/mol
LogP8.58
Rot. Bonds17

About CID 58321446

CID 58321446 (PubChem CID 58321446) has the molecular formula C41H47N3O4S4 and a molecular weight of 774.11 g/mol.

Molecular Properties

Compound NameCID 58321446
PubChem CID58321446
Molecular FormulaC41H47N3O4S4
Molecular Weight774.11 g/mol
Exact Mass773.24
IUPAC Name—
SMILES[CH]CCCCCCCCCSc1ccc(N2c3ccc(C=CC=c4s/c(=C5/SC(=S)N(CCC)C5=O)n(CC(=O)O)c4=O)cc3C3CCCC32)cc1
InChIInChI=1S/C41H47N3O4S4/c1-3-5-6-7-8-9-10-11-25-50-30-21-19-29(20-22-30)44-33-16-13-15-31(33)32-26-28(18-23-34(32)44)14-12-17-35-38(47)43(27-36(45)46)40(51-35)37-39(48)42(24-4-2)41(49)52-37/h1,12,14,17-23,26,31,33H,3-11,13,15-16,24-25,27H2,2H3,(H,45,46)/b14-12?,35-17?,40-37+
InChIKeyVWHHEXDIEBFROO-MEKXREDXSA-N
XLogP8.58
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.11
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[(2Z,5E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 177419539
2-[(2E,5E)-5-[[(3aS,8bS)-4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
CID 97161116
2-[(5Z)-5-[[4-(4-octylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 58321554
2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 76790834
2-[(2Z,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 177410860
2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 76790781
6-[(2E,5E)-5-[(5Z)-3-(carboxymethyl)-5-[[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]hexanoic acid
CID 58321565
2-[(2Z,5E)-5-[[4-[4-(dimethylamino)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
CID 118136251
8-[(5E)-5-[(5Z)-3-(carboxymethyl)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]octanoic acid
CID 58321437
CID 58321470
CID 58321470
2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[4-(3-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
CID 123795062
(2E,5E)-3-ethyl-5-[[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one
CID 72944508

Frequently Asked Questions

What is the IUPAC name of CID 58321446?
The IUPAC name of CID 58321446 (CID 58321446) is not available.
What is the SMILES notation for CID 58321446?
The canonical SMILES for CID 58321446 is [CH]CCCCCCCCCSc1ccc(N2c3ccc(C=CC=c4s/c(=C5/SC(=S)N(CCC)C5=O)n(CC(=O)O)c4=O)cc3C3CCCC32)cc1.
What is the InChIKey of CID 58321446?
The InChIKey is VWHHEXDIEBFROO-MEKXREDXSA-N. The full InChI is InChI=1S/C41H47N3O4S4/c1-3-5-6-7-8-9-10-11-25-50-30-21-19-29(20-22-30)44-33-16-13-15-31(33)32-26-28(18-23-34(32)44)14-12-17-35-38(47)43(27-36(45)46)40(51-35)37-39(48)42(24-4-2)41(49)52-37/h1,12,14,17-23,26,31,33H,3-11,13,15-16,24-25,27H2,2H3,(H,45,46)/b14-12?,35-17?,40-37+.
What are the key properties of CID 58321446?
CID 58321446 has a molecular weight of 774.11 g/mol, XLogP of 8.58, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58321446 is sourced from PubChem (CID 58321446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).