3-(1H-imidazol-5-yl)-2-[[2-methoxy-5-[5-[[4-oxo-2-sulfanylidene-3-(3-tricyclo[3.3.0.02,8]octanyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoyl]amino]propanoic acid

C30H28N4O6S2 — CID 123956950

IUPAC3-(1H-imidazol-5-yl)-2-[[2-methoxy-5-[5-[[4-oxo-2-sulfanylidene-3-(3-tricyclo[3.3.0.02,8]octanyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoyl]amino]propanoic acid
SMILESCOc1ccc(-c2ccc(C=C3SC(=S)N(C4CC5CCC6C5C64)C3=O)o2)cc1C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C30H28N4O6S2/c1-39-23-6-3-14(8-19(23)27(35)33-20(29(37)38)10-16-12-31-13-32-16)22-7-4-17(40-22)11-24-28(36)34(30(41)42-24)21-9-15-2-5-18-25(15)26(18)21/h3-4,6-8,11-13,15,18,20-21,25-26H,2,5,9-10H2,1H3,(H,31,32)(H,33,35)(H,37,38)
InChIKeyCPZAXUDRUYCQCS-UHFFFAOYSA-N
MW604.71 g/mol
LogP4.35
Rot. Bonds9

About 3-(1H-imidazol-5-yl)-2-[[2-methoxy-5-[5-[[4-oxo-2-sulfanylidene-3-(3-tricyclo[3.3.0.02,8]octanyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoyl]amino]propanoic acid

3-(1H-imidazol-5-yl)-2-[[2-methoxy-5-[5-[[4-oxo-2-sulfanylidene-3-(3-tricyclo[3.3.0.02,8]octanyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 123956950) has the molecular formula C30H28N4O6S2 and a molecular weight of 604.71 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-2-[[2-methoxy-5-[5-[[4-oxo-2-sulfanylidene-3-(3-tricyclo[3.3.0.02,8]octanyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)-2-[[2-methoxy-5-[5-[[4-oxo-2-sulfanylidene-3-(3-tricyclo[3.3.0.02,8]octanyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoyl]amino]propanoic acid
PubChem CID123956950
Molecular FormulaC30H28N4O6S2
Molecular Weight604.71 g/mol
Exact Mass604.15
IUPAC Name3-(1H-imidazol-5-yl)-2-[[2-methoxy-5-[5-[[4-oxo-2-sulfanylidene-3-(3-tricyclo[3.3.0.02,8]octanyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoyl]amino]propanoic acid
SMILESCOc1ccc(-c2ccc(C=C3SC(=S)N(C4CC5CCC6C5C64)C3=O)o2)cc1C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C30H28N4O6S2/c1-39-23-6-3-14(8-19(23)27(35)33-20(29(37)38)10-16-12-31-13-32-16)22-7-4-17(40-22)11-24-28(36)34(30(41)42-24)21-9-15-2-5-18-25(15)26(18)21/h3-4,6-8,11-13,15,18,20-21,25-26H,2,5,9-10H2,1H3,(H,31,32)(H,33,35)(H,37,38)
InChIKeyCPZAXUDRUYCQCS-UHFFFAOYSA-N
XLogP4.35
TPSA137.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.71
LogP ≤ 54.35
H-Bond Donors ≤ 53
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 3-(1H-imidazol-5-yl)-2-[[2-methoxy-5-[5-[[4-oxo-2-sulfanylidene-3-(3-tricyclo[3.3.0.02,8]octanyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxybenzoyl]amino]propanoic acid
CID 88875696
5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxy-N-(3-methylbutyl)benzamide
CID 89491338
(2S)-2-[[2-[5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxyphenoxy]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 88875559
methyl 5-[5-[[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2,3-dimethoxybenzoate
CID 123701451
(5Z)-5-[[5-(4-aminophenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 89491295
(5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3,4-difluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87452299
2-[3-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-5-methoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 89491281
2-[5-[[5-[3,5-bis(methoxycarbonyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 4190166
(2R)-3-(1H-imidazol-5-yl)-2-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid
CID 28742442
(5Z)-3-(4-ethyl-2-methylcyclopentyl)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 143801736
4-[(5E)-5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid
CID 24775363
3-[5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid
CID 87468253

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)-2-[[2-methoxy-5-[5-[[4-oxo-2-sulfanylidene-3-(3-tricyclo[3.3.0.02,8]octanyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-(1H-imidazol-5-yl)-2-[[2-methoxy-5-[5-[[4-oxo-2-sulfanylidene-3-(3-tricyclo[3.3.0.02,8]octanyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoyl]amino]propanoic acid (CID 123956950) is 3-(1H-imidazol-5-yl)-2-[[2-methoxy-5-[5-[[4-oxo-2-sulfanylidene-3-(3-tricyclo[3.3.0.02,8]octanyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-(1H-imidazol-5-yl)-2-[[2-methoxy-5-[5-[[4-oxo-2-sulfanylidene-3-(3-tricyclo[3.3.0.02,8]octanyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-(1H-imidazol-5-yl)-2-[[2-methoxy-5-[5-[[4-oxo-2-sulfanylidene-3-(3-tricyclo[3.3.0.02,8]octanyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoyl]amino]propanoic acid is COc1ccc(-c2ccc(C=C3SC(=S)N(C4CC5CCC6C5C64)C3=O)o2)cc1C(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 3-(1H-imidazol-5-yl)-2-[[2-methoxy-5-[5-[[4-oxo-2-sulfanylidene-3-(3-tricyclo[3.3.0.02,8]octanyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoyl]amino]propanoic acid?
The InChIKey is CPZAXUDRUYCQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O6S2/c1-39-23-6-3-14(8-19(23)27(35)33-20(29(37)38)10-16-12-31-13-32-16)22-7-4-17(40-22)11-24-28(36)34(30(41)42-24)21-9-15-2-5-18-25(15)26(18)21/h3-4,6-8,11-13,15,18,20-21,25-26H,2,5,9-10H2,1H3,(H,31,32)(H,33,35)(H,37,38).
What are the key properties of 3-(1H-imidazol-5-yl)-2-[[2-methoxy-5-[5-[[4-oxo-2-sulfanylidene-3-(3-tricyclo[3.3.0.02,8]octanyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoyl]amino]propanoic acid?
3-(1H-imidazol-5-yl)-2-[[2-methoxy-5-[5-[[4-oxo-2-sulfanylidene-3-(3-tricyclo[3.3.0.02,8]octanyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 604.71 g/mol, XLogP of 4.35, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)-2-[[2-methoxy-5-[5-[[4-oxo-2-sulfanylidene-3-(3-tricyclo[3.3.0.02,8]octanyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 123956950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).