[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-chloro-1-benzothiophene-2-carboxylate

C22H17ClN2O3S2 — CID 16528480

IUPAC[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-chloro-1-benzothiophene-2-carboxylate
SMILESCC(=O)N(c1cccc(C)c1)c1nc(COC(=O)c2sc3ccccc3c2Cl)cs1
InChIInChI=1S/C22H17ClN2O3S2/c1-13-6-5-7-16(10-13)25(14(2)26)22-24-15(12-29-22)11-28-21(27)20-19(23)17-8-3-4-9-18(17)30-20/h3-10,12H,11H2,1-2H3
InChIKeyWJDMDIFQQFUTCH-UHFFFAOYSA-N
MW456.98 g/mol
LogP6.36
Rot. Bonds5

About [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-chloro-1-benzothiophene-2-carboxylate

[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 16528480) has the molecular formula C22H17ClN2O3S2 and a molecular weight of 456.98 g/mol. Its IUPAC name is [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID16528480
Molecular FormulaC22H17ClN2O3S2
Molecular Weight456.98 g/mol
Exact Mass456.04
IUPAC Name[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-chloro-1-benzothiophene-2-carboxylate
SMILESCC(=O)N(c1cccc(C)c1)c1nc(COC(=O)c2sc3ccccc3c2Cl)cs1
InChIInChI=1S/C22H17ClN2O3S2/c1-13-6-5-7-16(10-13)25(14(2)26)22-24-15(12-29-22)11-28-21(27)20-19(23)17-8-3-4-9-18(17)30-20/h3-10,12H,11H2,1-2H3
InChIKeyWJDMDIFQQFUTCH-UHFFFAOYSA-N
XLogP6.36
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.98
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-fluorobenzoate
CID 7508511
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-chloropyridine-3-carboxylate
CID 7867411
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-4-fluorobenzoate
CID 16529408
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-iodobenzoate
CID 16522241
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 4-propan-2-yloxybenzoate
CID 16502918
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2,4-difluorobenzoate
CID 7951391
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-methylbenzoate
CID 7785928
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate
CID 9386989
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 16519958
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)acetate
CID 7704963
N-[4-[(2-acetyl-4-chlorophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3-methylphenyl)acetamide
CID 24617107
[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate
CID 7968229

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-chloro-1-benzothiophene-2-carboxylate (CID 16528480) is [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-chloro-1-benzothiophene-2-carboxylate is CC(=O)N(c1cccc(C)c1)c1nc(COC(=O)c2sc3ccccc3c2Cl)cs1.
What is the InChIKey of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is WJDMDIFQQFUTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O3S2/c1-13-6-5-7-16(10-13)25(14(2)26)22-24-15(12-29-22)11-28-21(27)20-19(23)17-8-3-4-9-18(17)30-20/h3-10,12H,11H2,1-2H3.
What are the key properties of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-chloro-1-benzothiophene-2-carboxylate?
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 456.98 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 16528480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).