7-chloro-2-methyl-N-(6-methyl-2-pyridinyl)-1,1,4-trioxo-3H-[1]benzothiolo[2,3-e]thiazine-3-carboxamide

C18H14ClN3O4S2 — CID 54462286

IUPAC7-chloro-2-methyl-N-(6-methyl-2-pyridinyl)-1,1,4-trioxo-3H-[1]benzothiolo[2,3-e]thiazine-3-carboxamide
SMILESCc1cccc(NC(=O)C2C(=O)c3sc4cc(Cl)ccc4c3S(=O)(=O)N2C)n1
InChIInChI=1S/C18H14ClN3O4S2/c1-9-4-3-5-13(20-9)21-18(24)14-15(23)16-17(28(25,26)22(14)2)11-7-6-10(19)8-12(11)27-16/h3-8,14H,1-2H3,(H,20,21,24)
InChIKeyXCLBVOZGNYVCLV-UHFFFAOYSA-N
MW435.91 g/mol
LogP3.08
Rot. Bonds2

About 7-chloro-2-methyl-N-(6-methyl-2-pyridinyl)-1,1,4-trioxo-3H-[1]benzothiolo[2,3-e]thiazine-3-carboxamide

7-chloro-2-methyl-N-(6-methyl-2-pyridinyl)-1,1,4-trioxo-3H-[1]benzothiolo[2,3-e]thiazine-3-carboxamide (PubChem CID 54462286) has the molecular formula C18H14ClN3O4S2 and a molecular weight of 435.91 g/mol. Its IUPAC name is 7-chloro-2-methyl-N-(6-methyl-2-pyridinyl)-1,1,4-trioxo-3H-[1]benzothiolo[2,3-e]thiazine-3-carboxamide.

Molecular Properties

Compound Name7-chloro-2-methyl-N-(6-methyl-2-pyridinyl)-1,1,4-trioxo-3H-[1]benzothiolo[2,3-e]thiazine-3-carboxamide
PubChem CID54462286
Molecular FormulaC18H14ClN3O4S2
Molecular Weight435.91 g/mol
Exact Mass435.01
IUPAC Name7-chloro-2-methyl-N-(6-methyl-2-pyridinyl)-1,1,4-trioxo-3H-[1]benzothiolo[2,3-e]thiazine-3-carboxamide
SMILESCc1cccc(NC(=O)C2C(=O)c3sc4cc(Cl)ccc4c3S(=O)(=O)N2C)n1
InChIInChI=1S/C18H14ClN3O4S2/c1-9-4-3-5-13(20-9)21-18(24)14-15(23)16-17(28(25,26)22(14)2)11-7-6-10(19)8-12(11)27-16/h3-8,14H,1-2H3,(H,20,21,24)
InChIKeyXCLBVOZGNYVCLV-UHFFFAOYSA-N
XLogP3.08
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoic acid
CID 72947279
2-methyl-N-[6-(methylcarbamoyl)-2-pyridinyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide
CID 91045461
1-N,4-N-bis(6-methyl-2-pyridinyl)cyclohexane-1,4-dicarboxamide
CID 25469709
N-(6-chloropyrazin-2-yl)-2,6-dimethyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide
CID 54382917
(3S)-2-methyl-1,1,4-trioxo-N-pyridin-2-yl-3H-1lambda6,2-benzothiazine-3-carboxamide
CID 6560134
(3S)-1-[(4-chlorophenyl)methyl]-N-(6-methyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 39351626
N-(6-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 22690147
1-[(4-chlorophenyl)methyl]-3-methyl-N-(6-methyl-2-pyridinyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 35036040
ethane;N-(6-methyl-2-pyridinyl)butanamide
CID 143608787
(4S,7S)-4-(4-chlorophenyl)-2,7-dimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide
CID 7425733
cis-(1R,3S)-3-[(6-methyl-2-pyridinyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 95401115
2-(2,4-dichlorophenyl)-3-methyl-N-(6-methyl-2-pyridinyl)quinoline-4-carboxamide
CID 3498763

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-methyl-N-(6-methyl-2-pyridinyl)-1,1,4-trioxo-3H-[1]benzothiolo[2,3-e]thiazine-3-carboxamide?
The IUPAC name of 7-chloro-2-methyl-N-(6-methyl-2-pyridinyl)-1,1,4-trioxo-3H-[1]benzothiolo[2,3-e]thiazine-3-carboxamide (CID 54462286) is 7-chloro-2-methyl-N-(6-methyl-2-pyridinyl)-1,1,4-trioxo-3H-[1]benzothiolo[2,3-e]thiazine-3-carboxamide.
What is the SMILES notation for 7-chloro-2-methyl-N-(6-methyl-2-pyridinyl)-1,1,4-trioxo-3H-[1]benzothiolo[2,3-e]thiazine-3-carboxamide?
The canonical SMILES for 7-chloro-2-methyl-N-(6-methyl-2-pyridinyl)-1,1,4-trioxo-3H-[1]benzothiolo[2,3-e]thiazine-3-carboxamide is Cc1cccc(NC(=O)C2C(=O)c3sc4cc(Cl)ccc4c3S(=O)(=O)N2C)n1.
What is the InChIKey of 7-chloro-2-methyl-N-(6-methyl-2-pyridinyl)-1,1,4-trioxo-3H-[1]benzothiolo[2,3-e]thiazine-3-carboxamide?
The InChIKey is XCLBVOZGNYVCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O4S2/c1-9-4-3-5-13(20-9)21-18(24)14-15(23)16-17(28(25,26)22(14)2)11-7-6-10(19)8-12(11)27-16/h3-8,14H,1-2H3,(H,20,21,24).
What are the key properties of 7-chloro-2-methyl-N-(6-methyl-2-pyridinyl)-1,1,4-trioxo-3H-[1]benzothiolo[2,3-e]thiazine-3-carboxamide?
7-chloro-2-methyl-N-(6-methyl-2-pyridinyl)-1,1,4-trioxo-3H-[1]benzothiolo[2,3-e]thiazine-3-carboxamide has a molecular weight of 435.91 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-methyl-N-(6-methyl-2-pyridinyl)-1,1,4-trioxo-3H-[1]benzothiolo[2,3-e]thiazine-3-carboxamide is sourced from PubChem (CID 54462286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).