[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 5-chlorothiophene-2-carboxylate

C17H12ClFN2O3S2 — CID 7146367

IUPAC[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 5-chlorothiophene-2-carboxylate
SMILESCC(=O)N(c1nc(COC(=O)c2ccc(Cl)s2)cs1)c1ccccc1F
InChIInChI=1S/C17H12ClFN2O3S2/c1-10(22)21(13-5-3-2-4-12(13)19)17-20-11(9-25-17)8-24-16(23)14-6-7-15(18)26-14/h2-7,9H,8H2,1H3
InChIKeyPVGKXMBXTHTHKK-UHFFFAOYSA-N
MW410.88 g/mol
LogP5.04
Rot. Bonds5

About [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 5-chlorothiophene-2-carboxylate

[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 5-chlorothiophene-2-carboxylate (PubChem CID 7146367) has the molecular formula C17H12ClFN2O3S2 and a molecular weight of 410.88 g/mol. Its IUPAC name is [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 5-chlorothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 5-chlorothiophene-2-carboxylate
PubChem CID7146367
Molecular FormulaC17H12ClFN2O3S2
Molecular Weight410.88 g/mol
Exact Mass410.00
IUPAC Name[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 5-chlorothiophene-2-carboxylate
SMILESCC(=O)N(c1nc(COC(=O)c2ccc(Cl)s2)cs1)c1ccccc1F
InChIInChI=1S/C17H12ClFN2O3S2/c1-10(22)21(13-5-3-2-4-12(13)19)17-20-11(9-25-17)8-24-16(23)14-6-7-15(18)26-14/h2-7,9H,8H2,1H3
InChIKeyPVGKXMBXTHTHKK-UHFFFAOYSA-N
XLogP5.04
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.88
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 5-chlorothiophene-2-carboxylate?
The IUPAC name of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 5-chlorothiophene-2-carboxylate (CID 7146367) is [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 5-chlorothiophene-2-carboxylate.
What is the SMILES notation for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 5-chlorothiophene-2-carboxylate?
The canonical SMILES for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 5-chlorothiophene-2-carboxylate is CC(=O)N(c1nc(COC(=O)c2ccc(Cl)s2)cs1)c1ccccc1F.
What is the InChIKey of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 5-chlorothiophene-2-carboxylate?
The InChIKey is PVGKXMBXTHTHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O3S2/c1-10(22)21(13-5-3-2-4-12(13)19)17-20-11(9-25-17)8-24-16(23)14-6-7-15(18)26-14/h2-7,9H,8H2,1H3.
What are the key properties of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 5-chlorothiophene-2-carboxylate?
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 5-chlorothiophene-2-carboxylate has a molecular weight of 410.88 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 5-chlorothiophene-2-carboxylate is sourced from PubChem (CID 7146367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).