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

C21H16ClFN2O2S2 — CID 22421967

IUPAC4-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide
SMILESO=C(NCc1cccs1)c1ccc2c(c1)N(Cc1ccc(F)cc1Cl)C(=O)CS2
InChIInChI=1S/C21H16ClFN2O2S2/c22-17-9-15(23)5-3-14(17)11-25-18-8-13(4-6-19(18)29-12-20(25)26)21(27)24-10-16-2-1-7-28-16/h1-9H,10-12H2,(H,24,27)
InChIKeySEDXNFYDGCFGFN-UHFFFAOYSA-N
MW446.96 g/mol
LogP5.11
Rot. Bonds5

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

4-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide (PubChem CID 22421967) has the molecular formula C21H16ClFN2O2S2 and a molecular weight of 446.96 g/mol. Its IUPAC name is 4-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide
PubChem CID22421967
Molecular FormulaC21H16ClFN2O2S2
Molecular Weight446.96 g/mol
Exact Mass446.03
IUPAC Name4-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide
SMILESO=C(NCc1cccs1)c1ccc2c(c1)N(Cc1ccc(F)cc1Cl)C(=O)CS2
InChIInChI=1S/C21H16ClFN2O2S2/c22-17-9-15(23)5-3-14(17)11-25-18-8-13(4-6-19(18)29-12-20(25)26)21(27)24-10-16-2-1-7-28-16/h1-9H,10-12H2,(H,24,27)
InChIKeySEDXNFYDGCFGFN-UHFFFAOYSA-N
XLogP5.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.96
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-chlorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide
CID 4165949
4-ethyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide
CID 4671133
4-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4160209
N-[(4-fluorophenyl)methyl]-3-oxo-4-prop-2-enyl-1,4-benzothiazine-6-carboxamide
CID 5235416
4-[(2-chloro-4-fluorophenyl)methyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-sulfonamide
CID 20964929
4-[(5-chlorothiophen-2-yl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 146579296
4-[(3-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4165945
4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide
CID 3369825
4-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4201179
4-[(2-cyanophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 146579072
4-[(2-chloro-6-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 3369833
N-cyclopropyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 22421974

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide (CID 22421967) is 4-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide is O=C(NCc1cccs1)c1ccc2c(c1)N(Cc1ccc(F)cc1Cl)C(=O)CS2.
What is the InChIKey of 4-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide?
The InChIKey is SEDXNFYDGCFGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O2S2/c22-17-9-15(23)5-3-14(17)11-25-18-8-13(4-6-19(18)29-12-20(25)26)21(27)24-10-16-2-1-7-28-16/h1-9H,10-12H2,(H,24,27).
What are the key properties of 4-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide?
4-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide has a molecular weight of 446.96 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 22421967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).