2-[(3S,4S)-1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-5-hydroxy-2-oxo-4-phenylazepan-3-yl]acetic acid

C23H21ClN2O4S — CID 70648642

IUPAC2-[(3S,4S)-1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-5-hydroxy-2-oxo-4-phenylazepan-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1C(=O)N(c2nc(-c3ccccc3Cl)cs2)CCC(O)[C@@H]1c1ccccc1
InChIInChI=1S/C23H21ClN2O4S/c24-17-9-5-4-8-15(17)18-13-31-23(25-18)26-11-10-19(27)21(14-6-2-1-3-7-14)16(22(26)30)12-20(28)29/h1-9,13,16,19,21,27H,10-12H2,(H,28,29)/t16-,19?,21+/m0/s1
InChIKeyJRGQSQMWPNWILM-FLBPPNPVSA-N
MW456.95 g/mol
LogP4.44
Rot. Bonds5

About 2-[(3S,4S)-1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-5-hydroxy-2-oxo-4-phenylazepan-3-yl]acetic acid

2-[(3S,4S)-1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-5-hydroxy-2-oxo-4-phenylazepan-3-yl]acetic acid (PubChem CID 70648642) has the molecular formula C23H21ClN2O4S and a molecular weight of 456.95 g/mol. Its IUPAC name is 2-[(3S,4S)-1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-5-hydroxy-2-oxo-4-phenylazepan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S)-1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-5-hydroxy-2-oxo-4-phenylazepan-3-yl]acetic acid
PubChem CID70648642
Molecular FormulaC23H21ClN2O4S
Molecular Weight456.95 g/mol
Exact Mass456.09
IUPAC Name2-[(3S,4S)-1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-5-hydroxy-2-oxo-4-phenylazepan-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1C(=O)N(c2nc(-c3ccccc3Cl)cs2)CCC(O)[C@@H]1c1ccccc1
InChIInChI=1S/C23H21ClN2O4S/c24-17-9-5-4-8-15(17)18-13-31-23(25-18)26-11-10-19(27)21(14-6-2-1-3-7-14)16(22(26)30)12-20(28)29/h1-9,13,16,19,21,27H,10-12H2,(H,28,29)/t16-,19?,21+/m0/s1
InChIKeyJRGQSQMWPNWILM-FLBPPNPVSA-N
XLogP4.44
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-5-hydroxy-2-oxo-4-phenylazepan-3-yl]acetic acid?
The IUPAC name of 2-[(3S,4S)-1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-5-hydroxy-2-oxo-4-phenylazepan-3-yl]acetic acid (CID 70648642) is 2-[(3S,4S)-1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-5-hydroxy-2-oxo-4-phenylazepan-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4S)-1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-5-hydroxy-2-oxo-4-phenylazepan-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,4S)-1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-5-hydroxy-2-oxo-4-phenylazepan-3-yl]acetic acid is O=C(O)C[C@@H]1C(=O)N(c2nc(-c3ccccc3Cl)cs2)CCC(O)[C@@H]1c1ccccc1.
What is the InChIKey of 2-[(3S,4S)-1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-5-hydroxy-2-oxo-4-phenylazepan-3-yl]acetic acid?
The InChIKey is JRGQSQMWPNWILM-FLBPPNPVSA-N. The full InChI is InChI=1S/C23H21ClN2O4S/c24-17-9-5-4-8-15(17)18-13-31-23(25-18)26-11-10-19(27)21(14-6-2-1-3-7-14)16(22(26)30)12-20(28)29/h1-9,13,16,19,21,27H,10-12H2,(H,28,29)/t16-,19?,21+/m0/s1.
What are the key properties of 2-[(3S,4S)-1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-5-hydroxy-2-oxo-4-phenylazepan-3-yl]acetic acid?
2-[(3S,4S)-1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-5-hydroxy-2-oxo-4-phenylazepan-3-yl]acetic acid has a molecular weight of 456.95 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-5-hydroxy-2-oxo-4-phenylazepan-3-yl]acetic acid is sourced from PubChem (CID 70648642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).