4-[(3-chlorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide

C21H17ClN2O2S2 — CID 4165949

IUPAC4-[(3-chlorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide
SMILESO=C(NCc1cccs1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)CS2
InChIInChI=1S/C21H17ClN2O2S2/c22-16-4-1-3-14(9-16)12-24-18-10-15(6-7-19(18)28-13-20(24)25)21(26)23-11-17-5-2-8-27-17/h1-10H,11-13H2,(H,23,26)
InChIKeyJECDDZJINXZMAT-UHFFFAOYSA-N
MW428.97 g/mol
LogP4.97
Rot. Bonds5

About 4-[(3-chlorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide

4-[(3-chlorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide (PubChem CID 4165949) has the molecular formula C21H17ClN2O2S2 and a molecular weight of 428.97 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide
PubChem CID4165949
Molecular FormulaC21H17ClN2O2S2
Molecular Weight428.97 g/mol
Exact Mass428.04
IUPAC Name4-[(3-chlorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide
SMILESO=C(NCc1cccs1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)CS2
InChIInChI=1S/C21H17ClN2O2S2/c22-16-4-1-3-14(9-16)12-24-18-10-15(6-7-19(18)28-13-20(24)25)21(26)23-11-17-5-2-8-27-17/h1-10H,11-13H2,(H,23,26)
InChIKeyJECDDZJINXZMAT-UHFFFAOYSA-N
XLogP4.97
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.97
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide
CID 4671133
4-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide
CID 22421967
4-[(3-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4165945
4-[(3-chlorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 15991959
4-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4160209
N-(furan-2-ylmethyl)-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazine-6-carboxamide
CID 142502310
4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50777153
4-[(5-chlorothiophen-2-yl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 146579296
4-benzyl-N-cyclooctyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4090601
N-(3-methoxypropyl)-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 5233304
4-benzyl-N-(3-ethoxypropyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4095111
4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide
CID 3369825

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-[(3-chlorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide (CID 4165949) is 4-[(3-chlorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-[(3-chlorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-[(3-chlorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide is O=C(NCc1cccs1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)CS2.
What is the InChIKey of 4-[(3-chlorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide?
The InChIKey is JECDDZJINXZMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O2S2/c22-16-4-1-3-14(9-16)12-24-18-10-15(6-7-19(18)28-13-20(24)25)21(26)23-11-17-5-2-8-27-17/h1-10H,11-13H2,(H,23,26).
What are the key properties of 4-[(3-chlorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide?
4-[(3-chlorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide has a molecular weight of 428.97 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 4165949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).