4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(1,3-thiazol-2-yl)butyl]benzoic acid

C28H23ClN2O6S — CID 160524667

IUPAC4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(1,3-thiazol-2-yl)butyl]benzoic acid
SMILESCOc1cn(C(Cc2nccs2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O
InChIInChI=1S/C28H23ClN2O6S/c1-16(32)20-8-7-19(29)12-21(20)22-13-27(34)31(15-25(22)37-2)23(14-26-30-9-10-38-26)24(33)11-17-3-5-18(6-4-17)28(35)36/h3-10,12-13,15,23H,11,14H2,1-2H3,(H,35,36)
InChIKeyQUSSMQNTCSEJDX-UHFFFAOYSA-N
MW551.02 g/mol
LogP5.13
Rot. Bonds10

About 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(1,3-thiazol-2-yl)butyl]benzoic acid

4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(1,3-thiazol-2-yl)butyl]benzoic acid (PubChem CID 160524667) has the molecular formula C28H23ClN2O6S and a molecular weight of 551.02 g/mol. Its IUPAC name is 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(1,3-thiazol-2-yl)butyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(1,3-thiazol-2-yl)butyl]benzoic acid
PubChem CID160524667
Molecular FormulaC28H23ClN2O6S
Molecular Weight551.02 g/mol
Exact Mass550.10
IUPAC Name4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(1,3-thiazol-2-yl)butyl]benzoic acid
SMILESCOc1cn(C(Cc2nccs2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O
InChIInChI=1S/C28H23ClN2O6S/c1-16(32)20-8-7-19(29)12-21(20)22-13-27(34)31(15-25(22)37-2)23(14-26-30-9-10-38-26)24(33)11-17-3-5-18(6-4-17)28(35)36/h3-10,12-13,15,23H,11,14H2,1-2H3,(H,35,36)
InChIKeyQUSSMQNTCSEJDX-UHFFFAOYSA-N
XLogP5.13
TPSA115.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.02
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(1,3-thiazol-2-yl)butyl]benzoic acid?
The IUPAC name of 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(1,3-thiazol-2-yl)butyl]benzoic acid (CID 160524667) is 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(1,3-thiazol-2-yl)butyl]benzoic acid.
What is the SMILES notation for 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(1,3-thiazol-2-yl)butyl]benzoic acid?
The canonical SMILES for 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(1,3-thiazol-2-yl)butyl]benzoic acid is COc1cn(C(Cc2nccs2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.
What is the InChIKey of 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(1,3-thiazol-2-yl)butyl]benzoic acid?
The InChIKey is QUSSMQNTCSEJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN2O6S/c1-16(32)20-8-7-19(29)12-21(20)22-13-27(34)31(15-25(22)37-2)23(14-26-30-9-10-38-26)24(33)11-17-3-5-18(6-4-17)28(35)36/h3-10,12-13,15,23H,11,14H2,1-2H3,(H,35,36).
What are the key properties of 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(1,3-thiazol-2-yl)butyl]benzoic acid?
4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(1,3-thiazol-2-yl)butyl]benzoic acid has a molecular weight of 551.02 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(1,3-thiazol-2-yl)butyl]benzoic acid is sourced from PubChem (CID 160524667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).