3-[4-fluoro-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid

C14H11FN2O3S — CID 76906310

IUPAC3-[4-fluoro-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCc1cnc(NC(=O)c2cc(C=CC(=O)O)ccc2F)s1
InChIInChI=1S/C14H11FN2O3S/c1-8-7-16-14(21-8)17-13(20)10-6-9(2-4-11(10)15)3-5-12(18)19/h2-7H,1H3,(H,18,19)(H,16,17,20)
InChIKeyCWJVUMMIJSBAEP-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.94
Rot. Bonds4

About 3-[4-fluoro-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid

3-[4-fluoro-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid (PubChem CID 76906310) has the molecular formula C14H11FN2O3S and a molecular weight of 306.32 g/mol. Its IUPAC name is 3-[4-fluoro-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-fluoro-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid
PubChem CID76906310
Molecular FormulaC14H11FN2O3S
Molecular Weight306.32 g/mol
Exact Mass306.05
IUPAC Name3-[4-fluoro-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCc1cnc(NC(=O)c2cc(C=CC(=O)O)ccc2F)s1
InChIInChI=1S/C14H11FN2O3S/c1-8-7-16-14(21-8)17-13(20)10-6-9(2-4-11(10)15)3-5-12(18)19/h2-7H,1H3,(H,18,19)(H,16,17,20)
InChIKeyCWJVUMMIJSBAEP-UHFFFAOYSA-N
XLogP2.94
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.94
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

2-fluoro-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 79770175
3-(3-fluoro-4-methoxyphenyl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 73423480
(E)-3-[3-(ethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
CID 94231056
3-[2-[(4-chloro-2-fluorobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 76907360
4-fluoro-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 63212388
3-acetamido-4-fluoro-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 47366046
4-fluoro-2-hydroxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 103829649
(E)-3-(3-methylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 31494703
3-[3-(1-cyclopropylethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
CID 76906820
(E)-3-[3-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
CID 104829771
3-[4-fluoro-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid
CID 76907046
5-chloro-2-(methanesulfonamido)-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 49195493

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-fluoro-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid (CID 76906310) is 3-[4-fluoro-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-fluoro-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-fluoro-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid is Cc1cnc(NC(=O)c2cc(C=CC(=O)O)ccc2F)s1.
What is the InChIKey of 3-[4-fluoro-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is CWJVUMMIJSBAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O3S/c1-8-7-16-14(21-8)17-13(20)10-6-9(2-4-11(10)15)3-5-12(18)19/h2-7H,1H3,(H,18,19)(H,16,17,20).
What are the key properties of 3-[4-fluoro-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
3-[4-fluoro-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 306.32 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76906310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).