5-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid

C14H11FN2O3S — CID 60868650

IUPAC5-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)/C=C/c2ccccc2F)c1C(=O)O
InChIInChI=1S/C14H11FN2O3S/c1-8-12(14(19)20)13(21-17-8)16-11(18)7-6-9-4-2-3-5-10(9)15/h2-7H,1H3,(H,16,18)(H,19,20)/b7-6+
InChIKeyDJTNQBIFPQCXPU-VOTSOKGWSA-N
MW306.32 g/mol
LogP2.94
Rot. Bonds4

About 5-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid

5-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 60868650) has the molecular formula C14H11FN2O3S and a molecular weight of 306.32 g/mol. Its IUPAC name is 5-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID60868650
Molecular FormulaC14H11FN2O3S
Molecular Weight306.32 g/mol
Exact Mass306.05
IUPAC Name5-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)/C=C/c2ccccc2F)c1C(=O)O
InChIInChI=1S/C14H11FN2O3S/c1-8-12(14(19)20)13(21-17-8)16-11(18)7-6-9-4-2-3-5-10(9)15/h2-7H,1H3,(H,16,18)(H,19,20)/b7-6+
InChIKeyDJTNQBIFPQCXPU-VOTSOKGWSA-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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Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 60868650) is 5-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(NC(=O)/C=C/c2ccccc2F)c1C(=O)O.
What is the InChIKey of 5-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is DJTNQBIFPQCXPU-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H11FN2O3S/c1-8-12(14(19)20)13(21-17-8)16-11(18)7-6-9-4-2-3-5-10(9)15/h2-7H,1H3,(H,16,18)(H,19,20)/b7-6+.
What are the key properties of 5-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic 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 5-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 60868650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).