4-[3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid

C16H16N2O3S — CID 91941412

IUPAC4-[3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid
SMILESCc1nc(CCNC(=O)C=Cc2ccc(C(=O)O)cc2)cs1
InChIInChI=1S/C16H16N2O3S/c1-11-18-14(10-22-11)8-9-17-15(19)7-4-12-2-5-13(6-3-12)16(20)21/h2-7,10H,8-9H2,1H3,(H,17,19)(H,20,21)
InChIKeyQFQHHFHSFRWKFQ-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.52
Rot. Bonds6

About 4-[3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid

4-[3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid (PubChem CID 91941412) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 4-[3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid
PubChem CID91941412
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name4-[3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid
SMILESCc1nc(CCNC(=O)C=Cc2ccc(C(=O)O)cc2)cs1
InChIInChI=1S/C16H16N2O3S/c1-11-18-14(10-22-11)8-9-17-15(19)7-4-12-2-5-13(6-3-12)16(20)21/h2-7,10H,8-9H2,1H3,(H,17,19)(H,20,21)
InChIKeyQFQHHFHSFRWKFQ-UHFFFAOYSA-N
XLogP2.52
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-aminophenyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]prop-2-enamide
CID 106047459
(E)-3-(4-tert-butylphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 108760236
4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 114139058
(E)-3-(4-chlorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 47352836
4-[2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]ethyl]benzoic acid
CID 43665653
4-[2-(2-methyl-1,3-thiazol-4-yl)ethylsulfamoylmethyl]benzoic acid
CID 166178742
(E)-N-[2-(4-methylphenoxy)ethyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 26063445
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 77059141
(E)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 108760285
(E)-N-benzyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 46697459
2-hydroxy-2-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide
CID 106509698
2-amino-2-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide
CID 83620151

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid (CID 91941412) is 4-[3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid is Cc1nc(CCNC(=O)C=Cc2ccc(C(=O)O)cc2)cs1.
What is the InChIKey of 4-[3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is QFQHHFHSFRWKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-11-18-14(10-22-11)8-9-17-15(19)7-4-12-2-5-13(6-3-12)16(20)21/h2-7,10H,8-9H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 4-[3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid?
4-[3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 316.38 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 91941412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).