(1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]cyclopentane-1-carboxylic acid

C23H20ClNO5S — CID 91186116

IUPAC(1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](Cn2c(O)csc2=O)CC[C@@H]1C(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H20ClNO5S/c24-17-8-5-14(6-9-17)13-1-3-15(4-2-13)21(27)18-10-7-16(20(18)22(28)29)11-25-19(26)12-31-23(25)30/h1-6,8-9,12,16,18,20,26H,7,10-11H2,(H,28,29)/t16-,18-,20-/m0/s1
InChIKeyIGPOSMYNLGJOJB-QRFRQXIXSA-N
MW457.94 g/mol
LogP4.55
Rot. Bonds6

About (1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]cyclopentane-1-carboxylic acid

(1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]cyclopentane-1-carboxylic acid (PubChem CID 91186116) has the molecular formula C23H20ClNO5S and a molecular weight of 457.94 g/mol. Its IUPAC name is (1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]cyclopentane-1-carboxylic acid
PubChem CID91186116
Molecular FormulaC23H20ClNO5S
Molecular Weight457.94 g/mol
Exact Mass457.08
IUPAC Name(1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](Cn2c(O)csc2=O)CC[C@@H]1C(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H20ClNO5S/c24-17-8-5-14(6-9-17)13-1-3-15(4-2-13)21(27)18-10-7-16(20(18)22(28)29)11-25-19(26)12-31-23(25)30/h1-6,8-9,12,16,18,20,26H,7,10-11H2,(H,28,29)/t16-,18-,20-/m0/s1
InChIKeyIGPOSMYNLGJOJB-QRFRQXIXSA-N
XLogP4.55
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of (1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]cyclopentane-1-carboxylic acid (CID 91186116) is (1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for (1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]cyclopentane-1-carboxylic acid is O=C(O)[C@H]1[C@H](Cn2c(O)csc2=O)CC[C@@H]1C(=O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of (1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]cyclopentane-1-carboxylic acid?
The InChIKey is IGPOSMYNLGJOJB-QRFRQXIXSA-N. The full InChI is InChI=1S/C23H20ClNO5S/c24-17-8-5-14(6-9-17)13-1-3-15(4-2-13)21(27)18-10-7-16(20(18)22(28)29)11-25-19(26)12-31-23(25)30/h1-6,8-9,12,16,18,20,26H,7,10-11H2,(H,28,29)/t16-,18-,20-/m0/s1.
What are the key properties of (1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]cyclopentane-1-carboxylic acid?
(1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]cyclopentane-1-carboxylic acid has a molecular weight of 457.94 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 91186116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).