4-oxo-4-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]butanoic acid

C19H16N2O3S — CID 2110557

IUPAC4-oxo-4-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1
InChIInChI=1S/C19H16N2O3S/c22-17(9-10-18(23)24)20-15-8-4-7-14(11-15)16-12-25-19(21-16)13-5-2-1-3-6-13/h1-8,11-12H,9-10H2,(H,20,22)(H,23,24)
InChIKeyRQIOWGBNWZZPPR-UHFFFAOYSA-N
MW352.42 g/mol
LogP4.28
Rot. Bonds6

About 4-oxo-4-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]butanoic acid

4-oxo-4-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]butanoic acid (PubChem CID 2110557) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is 4-oxo-4-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]butanoic acid
PubChem CID2110557
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Name4-oxo-4-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1
InChIInChI=1S/C19H16N2O3S/c22-17(9-10-18(23)24)20-15-8-4-7-14(11-15)16-12-25-19(21-16)13-5-2-1-3-6-13/h1-8,11-12H,9-10H2,(H,20,22)(H,23,24)
InChIKeyRQIOWGBNWZZPPR-UHFFFAOYSA-N
XLogP4.28
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Cinalukast
CID 6436135
N-(4-(2-methylthiazol-4-yl)phenyl)-2-phenylacetamide
CID 2110572
2-methyl-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]propanamide
CID 704426
Mci 826
CID 6439428
N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]propanamide
CID 737888
N-[4-(2-Methyl-thiazol-4-yl)-phenyl]-propionamide
CID 737891
2-(2,4-diphenyl-1,3-thiazol-5-yl)-N-phenylacetamide
CID 1476577
N-[4-({[3-(2-methyl-1,3-thiazol-4-yl)phenyl]amino}sulfonyl)phenyl]acetamide
CID 2196104
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]hexanamide
CID 2701305
3-(N-{4-[2-(naphthylamino)-1,3-thiazol-4-yl]phenyl}carbamoyl)propanoic acid
CID 5007235
(2Z)-3-{N-[4-(2-methyl(1,3-thiazol-4-yl))phenyl]carbamoyl}prop-2-enoic acid
CID 5763790
4-[2-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)methyl]-4-phenyl-1,3-thiazol-5-yl]butanoic acid
CID 136219137

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]butanoic acid?
The IUPAC name of 4-oxo-4-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]butanoic acid (CID 2110557) is 4-oxo-4-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]butanoic acid?
The canonical SMILES for 4-oxo-4-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]butanoic acid is O=C(O)CCC(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1.
What is the InChIKey of 4-oxo-4-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]butanoic acid?
The InChIKey is RQIOWGBNWZZPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S/c22-17(9-10-18(23)24)20-15-8-4-7-14(11-15)16-12-25-19(21-16)13-5-2-1-3-6-13/h1-8,11-12H,9-10H2,(H,20,22)(H,23,24).
What are the key properties of 4-oxo-4-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]butanoic acid?
4-oxo-4-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]butanoic acid has a molecular weight of 352.42 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]butanoic acid is sourced from PubChem (CID 2110557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).