3-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-1-benzothiophene-2-carboxamide

C19H12ClFN2O2S2 — CID 1033915

IUPAC3-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(Cl)c(C(=O)Nc3nc(-c4ccc(F)cc4)cs3)sc2c1
InChIInChI=1S/C19H12ClFN2O2S2/c1-25-12-6-7-13-15(8-12)27-17(16(13)20)18(24)23-19-22-14(9-26-19)10-2-4-11(21)5-3-10/h2-9H,1H3,(H,22,23,24)
InChIKeyQLUIWCYVFKTFKM-UHFFFAOYSA-N
MW418.90 g/mol
LogP6.08
Rot. Bonds4

About 3-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-1-benzothiophene-2-carboxamide

3-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-1-benzothiophene-2-carboxamide (PubChem CID 1033915) has the molecular formula C19H12ClFN2O2S2 and a molecular weight of 418.90 g/mol. Its IUPAC name is 3-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-1-benzothiophene-2-carboxamide
PubChem CID1033915
Molecular FormulaC19H12ClFN2O2S2
Molecular Weight418.90 g/mol
Exact Mass418.00
IUPAC Name3-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(Cl)c(C(=O)Nc3nc(-c4ccc(F)cc4)cs3)sc2c1
InChIInChI=1S/C19H12ClFN2O2S2/c1-25-12-6-7-13-15(8-12)27-17(16(13)20)18(24)23-19-22-14(9-26-19)10-2-4-11(21)5-3-10/h2-9H,1H3,(H,22,23,24)
InChIKeyQLUIWCYVFKTFKM-UHFFFAOYSA-N
XLogP6.08
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.90
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 3403024
3-chloro-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methoxy-1-benzothiophene-2-carboxamide
CID 19225668
8-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carboxamide
CID 57484997
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3-chloro-1-benzothiophene-2-carboxamide
CID 26894026
3-chloro-N-[(4-fluorophenyl)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 3396055
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4692630
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-2-oxochromene-3-carboxamide
CID 19207167
3-chloro-6-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1-benzothiophene-2-carboxamide
CID 83097169
3,4-difluoro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 30435747
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2,4-dimethoxybenzamide
CID 1220199
N-[4-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]phenyl]-2,4-dimethoxybenzamide
CID 4997777
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)acetamide
CID 2090704

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-1-benzothiophene-2-carboxamide (CID 1033915) is 3-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-1-benzothiophene-2-carboxamide is COc1ccc2c(Cl)c(C(=O)Nc3nc(-c4ccc(F)cc4)cs3)sc2c1.
What is the InChIKey of 3-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-1-benzothiophene-2-carboxamide?
The InChIKey is QLUIWCYVFKTFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClFN2O2S2/c1-25-12-6-7-13-15(8-12)27-17(16(13)20)18(24)23-19-22-14(9-26-19)10-2-4-11(21)5-3-10/h2-9H,1H3,(H,22,23,24).
What are the key properties of 3-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-1-benzothiophene-2-carboxamide?
3-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-1-benzothiophene-2-carboxamide has a molecular weight of 418.90 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1033915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).