(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone

C19H16ClN3OS2 — CID 55775059

IUPAC(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone
SMILESCSc1nccn1-c1cccc(C(=O)N2CCSc3ccc(Cl)cc32)c1
InChIInChI=1S/C19H16ClN3OS2/c1-25-19-21-7-8-22(19)15-4-2-3-13(11-15)18(24)23-9-10-26-17-6-5-14(20)12-16(17)23/h2-8,11-12H,9-10H2,1H3
InChIKeyUUBGRVXWLOGPGB-UHFFFAOYSA-N
MW401.94 g/mol
LogP5.00
Rot. Bonds3

About (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone

(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone (PubChem CID 55775059) has the molecular formula C19H16ClN3OS2 and a molecular weight of 401.94 g/mol. Its IUPAC name is (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone
PubChem CID55775059
Molecular FormulaC19H16ClN3OS2
Molecular Weight401.94 g/mol
Exact Mass401.04
IUPAC Name(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone
SMILESCSc1nccn1-c1cccc(C(=O)N2CCSc3ccc(Cl)cc32)c1
InChIInChI=1S/C19H16ClN3OS2/c1-25-19-21-7-8-22(19)15-4-2-3-13(11-15)18(24)23-9-10-26-17-6-5-14(20)12-16(17)23/h2-8,11-12H,9-10H2,1H3
InChIKeyUUBGRVXWLOGPGB-UHFFFAOYSA-N
XLogP5.00
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.94
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone with MolForge

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Related Compounds

(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(3,4-dimethylphenyl)methanone
CID 52575095
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(2-methylsulfanylphenyl)methanone
CID 112817949
methyl 3-(2-methylsulfanylimidazol-1-yl)benzoate
CID 155977147
N-[3-(6-chloro-2,3-dihydro-1,4-benzothiazine-4-carbonyl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 55669572
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(3-methylimidazo[4,5-b]pyridin-6-yl)methanone
CID 86800701
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[3-methyl-4-(tetrazol-1-yl)phenyl]methanone
CID 55775091
N-(5-chloro-2-methoxyphenyl)-N-methyl-3-(2-methylsulfanylimidazol-1-yl)benzamide
CID 86950261
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone
CID 55822246
ethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate
CID 22224839
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone
CID 46492104
(2-chloro-4-pyridinyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 51257923
(2S)-N-[3-(6-chloro-2,3-dihydro-1,4-benzothiazine-4-carbonyl)phenyl]oxolane-2-carboxamide
CID 51936316

Frequently Asked Questions

What is the IUPAC name of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone?
The IUPAC name of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone (CID 55775059) is (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone.
What is the SMILES notation for (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone?
The canonical SMILES for (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone is CSc1nccn1-c1cccc(C(=O)N2CCSc3ccc(Cl)cc32)c1.
What is the InChIKey of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone?
The InChIKey is UUBGRVXWLOGPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3OS2/c1-25-19-21-7-8-22(19)15-4-2-3-13(11-15)18(24)23-9-10-26-17-6-5-14(20)12-16(17)23/h2-8,11-12H,9-10H2,1H3.
What are the key properties of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone?
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone has a molecular weight of 401.94 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone is sourced from PubChem (CID 55775059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).