2-fluoro-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid

C14H11FN2O3S — CID 103791446

IUPAC2-fluoro-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
SMILESCc1nc(/C=C/C(=O)Nc2ccc(C(=O)O)c(F)c2)cs1
InChIInChI=1S/C14H11FN2O3S/c1-8-16-10(7-21-8)3-5-13(18)17-9-2-4-11(14(19)20)12(15)6-9/h2-7H,1H3,(H,17,18)(H,19,20)/b5-3+
InChIKeyRXLQSKRGMXEDGV-HWKANZROSA-N
MW306.32 g/mol
LogP2.94
Rot. Bonds4

About 2-fluoro-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid

2-fluoro-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid (PubChem CID 103791446) has the molecular formula C14H11FN2O3S and a molecular weight of 306.32 g/mol. Its IUPAC name is 2-fluoro-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
PubChem CID103791446
Molecular FormulaC14H11FN2O3S
Molecular Weight306.32 g/mol
Exact Mass306.05
IUPAC Name2-fluoro-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
SMILESCc1nc(/C=C/C(=O)Nc2ccc(C(=O)O)c(F)c2)cs1
InChIInChI=1S/C14H11FN2O3S/c1-8-16-10(7-21-8)3-5-13(18)17-9-2-4-11(14(19)20)12(15)6-9/h2-7H,1H3,(H,17,18)(H,19,20)/b5-3+
InChIKeyRXLQSKRGMXEDGV-HWKANZROSA-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-hydroxy-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 43358317
2-hydroxy-5-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 43170101
5-chloro-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 43358258
2-fluoro-4-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 103791514
5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid
CID 76986589
(E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 25470231
(E)-N-(3-methoxyphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 17423420
(E)-N-[3-[(dimethylamino)methyl]phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 86932070
2-fluoro-4-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoic acid
CID 103791438
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]prop-2-enamide
CID 41191672
(E)-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 60587451
2-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 115485203

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-fluoro-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid (CID 103791446) is 2-fluoro-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid is Cc1nc(/C=C/C(=O)Nc2ccc(C(=O)O)c(F)c2)cs1.
What is the InChIKey of 2-fluoro-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is RXLQSKRGMXEDGV-HWKANZROSA-N. The full InChI is InChI=1S/C14H11FN2O3S/c1-8-16-10(7-21-8)3-5-13(18)17-9-2-4-11(14(19)20)12(15)6-9/h2-7H,1H3,(H,17,18)(H,19,20)/b5-3+.
What are the key properties of 2-fluoro-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid?
2-fluoro-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic 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 2-fluoro-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 103791446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).