(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(3,4-dimethylphenyl)methanone

C17H16ClNOS — CID 52575095

IUPAC(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCSc3ccc(Cl)cc32)cc1C
InChIInChI=1S/C17H16ClNOS/c1-11-3-4-13(9-12(11)2)17(20)19-7-8-21-16-6-5-14(18)10-15(16)19/h3-6,9-10H,7-8H2,1-2H3
InChIKeyQRMZVTPPONPJMT-UHFFFAOYSA-N
MW317.84 g/mol
LogP4.71
Rot. Bonds1

About (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(3,4-dimethylphenyl)methanone

(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(3,4-dimethylphenyl)methanone (PubChem CID 52575095) has the molecular formula C17H16ClNOS and a molecular weight of 317.84 g/mol. Its IUPAC name is (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(3,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(3,4-dimethylphenyl)methanone
PubChem CID52575095
Molecular FormulaC17H16ClNOS
Molecular Weight317.84 g/mol
Exact Mass317.06
IUPAC Name(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCSc3ccc(Cl)cc32)cc1C
InChIInChI=1S/C17H16ClNOS/c1-11-3-4-13(9-12(11)2)17(20)19-7-8-21-16-6-5-14(18)10-15(16)19/h3-6,9-10H,7-8H2,1-2H3
InChIKeyQRMZVTPPONPJMT-UHFFFAOYSA-N
XLogP4.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[3-methyl-4-(tetrazol-1-yl)phenyl]methanone
CID 55775091
2-chloro-5-(6-chloro-2,3-dihydro-1,4-benzothiazine-4-carbonyl)-N,N-diethylbenzenesulfonamide
CID 55590090
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(2,4,5-trimethoxyphenyl)methanone
CID 52575094
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[4-(difluoromethylsulfonyl)phenyl]methanone
CID 55589633
(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)-(2-methylsulfanylphenyl)methanone
CID 112817949
N-[3-(6-chloro-2,3-dihydro-1,4-benzothiazine-4-carbonyl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 55669572
(5-bromo-2-fluorophenyl)-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 55590344
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone
CID 55775059
(2-bromo-5-fluorophenyl)-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 55590172
(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 71976135
2-chloro-1-(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 166404304

Frequently Asked Questions

What is the IUPAC name of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(3,4-dimethylphenyl)methanone?
The IUPAC name of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(3,4-dimethylphenyl)methanone (CID 52575095) is (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(3,4-dimethylphenyl)methanone.
What is the SMILES notation for (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(3,4-dimethylphenyl)methanone?
The canonical SMILES for (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(3,4-dimethylphenyl)methanone is Cc1ccc(C(=O)N2CCSc3ccc(Cl)cc32)cc1C.
What is the InChIKey of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(3,4-dimethylphenyl)methanone?
The InChIKey is QRMZVTPPONPJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNOS/c1-11-3-4-13(9-12(11)2)17(20)19-7-8-21-16-6-5-14(18)10-15(16)19/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(3,4-dimethylphenyl)methanone?
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(3,4-dimethylphenyl)methanone has a molecular weight of 317.84 g/mol, XLogP of 4.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(3,4-dimethylphenyl)methanone is sourced from PubChem (CID 52575095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).