(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(2,4,5-trimethoxyphenyl)methanone

C18H18ClNO4S — CID 52575094

IUPAC(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(2,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(OC)c(C(=O)N2CCSc3ccc(Cl)cc32)cc1OC
InChIInChI=1S/C18H18ClNO4S/c1-22-14-10-16(24-3)15(23-2)9-12(14)18(21)20-6-7-25-17-5-4-11(19)8-13(17)20/h4-5,8-10H,6-7H2,1-3H3
InChIKeyXRKJQPCCXKEVKC-UHFFFAOYSA-N
MW379.87 g/mol
LogP4.12
Rot. Bonds4

About (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(2,4,5-trimethoxyphenyl)methanone

(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(2,4,5-trimethoxyphenyl)methanone (PubChem CID 52575094) has the molecular formula C18H18ClNO4S and a molecular weight of 379.87 g/mol. Its IUPAC name is (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(2,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(2,4,5-trimethoxyphenyl)methanone
PubChem CID52575094
Molecular FormulaC18H18ClNO4S
Molecular Weight379.87 g/mol
Exact Mass379.06
IUPAC Name(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(2,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(OC)c(C(=O)N2CCSc3ccc(Cl)cc32)cc1OC
InChIInChI=1S/C18H18ClNO4S/c1-22-14-10-16(24-3)15(23-2)9-12(14)18(21)20-6-7-25-17-5-4-11(19)8-13(17)20/h4-5,8-10H,6-7H2,1-3H3
InChIKeyXRKJQPCCXKEVKC-UHFFFAOYSA-N
XLogP4.12
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
(5-bromo-2-fluorophenyl)-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 55590344
(2-bromo-5-fluorophenyl)-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 55590172
4-(4-acetyl-2-methoxyphenoxy)-1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)butan-1-one
CID 55760673
1-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(4-methoxyphenyl)sulfanylethanone
CID 55590594
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methanone
CID 112822241
2,3-dihydro-1,4-benzothiazin-4-yl-(3,4-dimethoxyphenyl)methanone
CID 51155293
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(3-methylimidazo[4,5-b]pyridin-6-yl)methanone
CID 86800701
[2-(2,5-dichlorophenoxy)-3-pyridinyl]-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 46194296
(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-methyl-4-(tetrazol-1-yl)phenyl]methanone
CID 55775091

Frequently Asked Questions

What is the IUPAC name of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(2,4,5-trimethoxyphenyl)methanone?
The IUPAC name of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(2,4,5-trimethoxyphenyl)methanone (CID 52575094) is (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(2,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(2,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(2,4,5-trimethoxyphenyl)methanone is COc1cc(OC)c(C(=O)N2CCSc3ccc(Cl)cc32)cc1OC.
What is the InChIKey of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(2,4,5-trimethoxyphenyl)methanone?
The InChIKey is XRKJQPCCXKEVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4S/c1-22-14-10-16(24-3)15(23-2)9-12(14)18(21)20-6-7-25-17-5-4-11(19)8-13(17)20/h4-5,8-10H,6-7H2,1-3H3.
What are the key properties of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(2,4,5-trimethoxyphenyl)methanone?
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(2,4,5-trimethoxyphenyl)methanone has a molecular weight of 379.87 g/mol, XLogP of 4.12, 4 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)-(2,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 52575094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).