8-chloro-N-(2-chloro-4-pyridinyl)-7-fluoro-1-methyl-4H-imidazo[5,1-c][1,4]benzothiazine-3-carboxamide

C17H11Cl2FN4OS — CID 54755280

IUPAC8-chloro-N-(2-chloro-4-pyridinyl)-7-fluoro-1-methyl-4H-imidazo[5,1-c][1,4]benzothiazine-3-carboxamide
SMILESCc1nc(C(=O)Nc2ccnc(Cl)c2)c2n1-c1cc(Cl)c(F)cc1SC2
InChIInChI=1S/C17H11Cl2FN4OS/c1-8-22-16(17(25)23-9-2-3-21-15(19)4-9)13-7-26-14-6-11(20)10(18)5-12(14)24(8)13/h2-6H,7H2,1H3,(H,21,23,25)
InChIKeyKWCMHCQBYDJPJX-UHFFFAOYSA-N
MW409.27 g/mol
LogP4.88
Rot. Bonds2

About 8-chloro-N-(2-chloro-4-pyridinyl)-7-fluoro-1-methyl-4H-imidazo[5,1-c][1,4]benzothiazine-3-carboxamide

8-chloro-N-(2-chloro-4-pyridinyl)-7-fluoro-1-methyl-4H-imidazo[5,1-c][1,4]benzothiazine-3-carboxamide (PubChem CID 54755280) has the molecular formula C17H11Cl2FN4OS and a molecular weight of 409.27 g/mol. Its IUPAC name is 8-chloro-N-(2-chloro-4-pyridinyl)-7-fluoro-1-methyl-4H-imidazo[5,1-c][1,4]benzothiazine-3-carboxamide.

Molecular Properties

Compound Name8-chloro-N-(2-chloro-4-pyridinyl)-7-fluoro-1-methyl-4H-imidazo[5,1-c][1,4]benzothiazine-3-carboxamide
PubChem CID54755280
Molecular FormulaC17H11Cl2FN4OS
Molecular Weight409.27 g/mol
Exact Mass408.00
IUPAC Name8-chloro-N-(2-chloro-4-pyridinyl)-7-fluoro-1-methyl-4H-imidazo[5,1-c][1,4]benzothiazine-3-carboxamide
SMILESCc1nc(C(=O)Nc2ccnc(Cl)c2)c2n1-c1cc(Cl)c(F)cc1SC2
InChIInChI=1S/C17H11Cl2FN4OS/c1-8-22-16(17(25)23-9-2-3-21-15(19)4-9)13-7-26-14-6-11(20)10(18)5-12(14)24(8)13/h2-6H,7H2,1H3,(H,21,23,25)
InChIKeyKWCMHCQBYDJPJX-UHFFFAOYSA-N
XLogP4.88
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.27
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-(2-chloro-4-pyridinyl)-7-fluoro-1-methyl-4H-imidazo[5,1-c][1,4]benzothiazine-3-carboxamide?
The IUPAC name of 8-chloro-N-(2-chloro-4-pyridinyl)-7-fluoro-1-methyl-4H-imidazo[5,1-c][1,4]benzothiazine-3-carboxamide (CID 54755280) is 8-chloro-N-(2-chloro-4-pyridinyl)-7-fluoro-1-methyl-4H-imidazo[5,1-c][1,4]benzothiazine-3-carboxamide.
What is the SMILES notation for 8-chloro-N-(2-chloro-4-pyridinyl)-7-fluoro-1-methyl-4H-imidazo[5,1-c][1,4]benzothiazine-3-carboxamide?
The canonical SMILES for 8-chloro-N-(2-chloro-4-pyridinyl)-7-fluoro-1-methyl-4H-imidazo[5,1-c][1,4]benzothiazine-3-carboxamide is Cc1nc(C(=O)Nc2ccnc(Cl)c2)c2n1-c1cc(Cl)c(F)cc1SC2.
What is the InChIKey of 8-chloro-N-(2-chloro-4-pyridinyl)-7-fluoro-1-methyl-4H-imidazo[5,1-c][1,4]benzothiazine-3-carboxamide?
The InChIKey is KWCMHCQBYDJPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2FN4OS/c1-8-22-16(17(25)23-9-2-3-21-15(19)4-9)13-7-26-14-6-11(20)10(18)5-12(14)24(8)13/h2-6H,7H2,1H3,(H,21,23,25).
What are the key properties of 8-chloro-N-(2-chloro-4-pyridinyl)-7-fluoro-1-methyl-4H-imidazo[5,1-c][1,4]benzothiazine-3-carboxamide?
8-chloro-N-(2-chloro-4-pyridinyl)-7-fluoro-1-methyl-4H-imidazo[5,1-c][1,4]benzothiazine-3-carboxamide has a molecular weight of 409.27 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-(2-chloro-4-pyridinyl)-7-fluoro-1-methyl-4H-imidazo[5,1-c][1,4]benzothiazine-3-carboxamide is sourced from PubChem (CID 54755280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).