2-[[4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid

C27H26N4O3S2 — CID 18474545

IUPAC2-[[4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(/C=C(\Cn2ccnc2)c2nccs2)cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C27H26N4O3S2/c1-35-13-9-24(27(33)34)30-25(32)22-8-7-19(16-23(22)20-5-3-2-4-6-20)15-21(26-29-11-14-36-26)17-31-12-10-28-18-31/h2-8,10-12,14-16,18,24H,9,13,17H2,1H3,(H,30,32)(H,33,34)/b21-15+
InChIKeyBOECREDXRSBBGQ-RCCKNPSSSA-N
MW518.66 g/mol
LogP5.18
Rot. Bonds11

About 2-[[4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid

2-[[4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18474545) has the molecular formula C27H26N4O3S2 and a molecular weight of 518.66 g/mol. Its IUPAC name is 2-[[4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID18474545
Molecular FormulaC27H26N4O3S2
Molecular Weight518.66 g/mol
Exact Mass518.14
IUPAC Name2-[[4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(/C=C(\Cn2ccnc2)c2nccs2)cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C27H26N4O3S2/c1-35-13-9-24(27(33)34)30-25(32)22-8-7-19(16-23(22)20-5-3-2-4-6-20)15-21(26-29-11-14-36-26)17-31-12-10-28-18-31/h2-8,10-12,14-16,18,24H,9,13,17H2,1H3,(H,30,32)(H,33,34)/b21-15+
InChIKeyBOECREDXRSBBGQ-RCCKNPSSSA-N
XLogP5.18
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid (CID 18474545) is 2-[[4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccc(/C=C(\Cn2ccnc2)c2nccs2)cc1-c1ccccc1)C(=O)O.
What is the InChIKey of 2-[[4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is BOECREDXRSBBGQ-RCCKNPSSSA-N. The full InChI is InChI=1S/C27H26N4O3S2/c1-35-13-9-24(27(33)34)30-25(32)22-8-7-19(16-23(22)20-5-3-2-4-6-20)15-21(26-29-11-14-36-26)17-31-12-10-28-18-31/h2-8,10-12,14-16,18,24H,9,13,17H2,1H3,(H,30,32)(H,33,34)/b21-15+.
What are the key properties of 2-[[4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 518.66 g/mol, XLogP of 5.18, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18474545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).