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

C21H16ClFN2O2S2 — CID 3369830

IUPAC4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide
SMILESO=C(NCc1cccs1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2
InChIInChI=1S/C21H16ClFN2O2S2/c22-16-4-1-5-17(23)15(16)11-25-18-9-13(6-7-19(18)29-12-20(25)26)21(27)24-10-14-3-2-8-28-14/h1-9H,10-12H2,(H,24,27)
InChIKeyKWXZNIRIWSONSJ-UHFFFAOYSA-N
MW446.96 g/mol
LogP5.11
Rot. Bonds5

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

4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide (PubChem CID 3369830) has the molecular formula C21H16ClFN2O2S2 and a molecular weight of 446.96 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide
PubChem CID3369830
Molecular FormulaC21H16ClFN2O2S2
Molecular Weight446.96 g/mol
Exact Mass446.03
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide
SMILESO=C(NCc1cccs1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2
InChIInChI=1S/C21H16ClFN2O2S2/c22-16-4-1-5-17(23)15(16)11-25-18-9-13(6-7-19(18)29-12-20(25)26)21(27)24-10-14-3-2-8-28-14/h1-9H,10-12H2,(H,24,27)
InChIKeyKWXZNIRIWSONSJ-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

N-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 2460170
N-(4-chlorophenyl)-4-methyl-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 5082268
4-[(2-Chloro-6-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 3369827
2-chloro-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide
CID 11418441
3-acetamido-N-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)sulfanylbenzamide
CID 3402021
4-benzyl-N-[2-(4-chlorophenyl)ethyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 4086767
4-allyl-3-oxo-N-(thien-2-ylmethyl)-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 4105488
N-(2-chlorophenyl)-4-(4-fluorobenzyl)-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide 1-oxide
CID 5065909
4-[(2-Chloro-6-fluorophenyl)methyl]-N-[2-(4-chlorophenyl)ethyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 5077616
N-[(2-Chlorophenyl)methyl]-3-acetamido-4-[(4-fluorophenyl)sulfanyl]benzamide
CID 5143373
(2E)-2-[(2-fluorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylpropyl)-4H-1,4-benzothiazine-6-carboxamide
CID 6010066
10-(2-chloro-6-fluorobenzyl)-N-cyclopentyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 15990747

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide (CID 3369830) is 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide is O=C(NCc1cccs1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide?
The InChIKey is KWXZNIRIWSONSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O2S2/c22-16-4-1-5-17(23)15(16)11-25-18-9-13(6-7-19(18)29-12-20(25)26)21(27)24-10-14-3-2-8-28-14/h1-9H,10-12H2,(H,24,27).
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide?
4-[(2-chloro-6-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-6-fluorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 3369830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).