2-[(E)-2-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid

C18H13F2N3O3S2 — CID 100753168

IUPAC2-[(E)-2-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)N(c1nc(/C=C/c2nc(C(=O)O)c(C)s2)cs1)c1ccc(F)cc1F
InChIInChI=1S/C18H13F2N3O3S2/c1-9-16(17(25)26)22-15(28-9)6-4-12-8-27-18(21-12)23(10(2)24)14-5-3-11(19)7-13(14)20/h3-8H,1-2H3,(H,25,26)/b6-4+
InChIKeyWVTJHNOBGVHHGU-GQCTYLIASA-N
MW421.45 g/mol
LogP4.74
Rot. Bonds5

About 2-[(E)-2-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid

2-[(E)-2-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid (PubChem CID 100753168) has the molecular formula C18H13F2N3O3S2 and a molecular weight of 421.45 g/mol. Its IUPAC name is 2-[(E)-2-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid
PubChem CID100753168
Molecular FormulaC18H13F2N3O3S2
Molecular Weight421.45 g/mol
Exact Mass421.04
IUPAC Name2-[(E)-2-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)N(c1nc(/C=C/c2nc(C(=O)O)c(C)s2)cs1)c1ccc(F)cc1F
InChIInChI=1S/C18H13F2N3O3S2/c1-9-16(17(25)26)22-15(28-9)6-4-12-8-27-18(21-12)23(10(2)24)14-5-3-11(19)7-13(14)20/h3-8H,1-2H3,(H,25,26)/b6-4+
InChIKeyWVTJHNOBGVHHGU-GQCTYLIASA-N
XLogP4.74
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(E)-2-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid (CID 100753168) is 2-[(E)-2-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(E)-2-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid is CC(=O)N(c1nc(/C=C/c2nc(C(=O)O)c(C)s2)cs1)c1ccc(F)cc1F.
What is the InChIKey of 2-[(E)-2-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is WVTJHNOBGVHHGU-GQCTYLIASA-N. The full InChI is InChI=1S/C18H13F2N3O3S2/c1-9-16(17(25)26)22-15(28-9)6-4-12-8-27-18(21-12)23(10(2)24)14-5-3-11(19)7-13(14)20/h3-8H,1-2H3,(H,25,26)/b6-4+.
What are the key properties of 2-[(E)-2-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
2-[(E)-2-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 421.45 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 100753168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).