7-chloro-6-methoxy-2-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-benzothiazin-3-one

C18H18ClNO4S2 — CID 126473937

IUPAC7-chloro-6-methoxy-2-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-benzothiazin-3-one
SMILESCOc1cc2c(cc1Cl)SC(C)C(=O)N2Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H18ClNO4S2/c1-11-18(21)20(10-12-4-6-13(7-5-12)26(3,22)23)15-9-16(24-2)14(19)8-17(15)25-11/h4-9,11H,10H2,1-3H3
InChIKeyYTOPALOSWZTLHC-UHFFFAOYSA-N
MW411.93 g/mol
LogP3.78
Rot. Bonds4

About 7-chloro-6-methoxy-2-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-benzothiazin-3-one

7-chloro-6-methoxy-2-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-benzothiazin-3-one (PubChem CID 126473937) has the molecular formula C18H18ClNO4S2 and a molecular weight of 411.93 g/mol. Its IUPAC name is 7-chloro-6-methoxy-2-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-chloro-6-methoxy-2-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-benzothiazin-3-one
PubChem CID126473937
Molecular FormulaC18H18ClNO4S2
Molecular Weight411.93 g/mol
Exact Mass411.04
IUPAC Name7-chloro-6-methoxy-2-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-benzothiazin-3-one
SMILESCOc1cc2c(cc1Cl)SC(C)C(=O)N2Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H18ClNO4S2/c1-11-18(21)20(10-12-4-6-13(7-5-12)26(3,22)23)15-9-16(24-2)14(19)8-17(15)25-11/h4-9,11H,10H2,1-3H3
InChIKeyYTOPALOSWZTLHC-UHFFFAOYSA-N
XLogP3.78
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-methoxy-2-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-benzothiazin-3-one?
The IUPAC name of 7-chloro-6-methoxy-2-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-benzothiazin-3-one (CID 126473937) is 7-chloro-6-methoxy-2-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-chloro-6-methoxy-2-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-benzothiazin-3-one?
The canonical SMILES for 7-chloro-6-methoxy-2-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-benzothiazin-3-one is COc1cc2c(cc1Cl)SC(C)C(=O)N2Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 7-chloro-6-methoxy-2-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-benzothiazin-3-one?
The InChIKey is YTOPALOSWZTLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4S2/c1-11-18(21)20(10-12-4-6-13(7-5-12)26(3,22)23)15-9-16(24-2)14(19)8-17(15)25-11/h4-9,11H,10H2,1-3H3.
What are the key properties of 7-chloro-6-methoxy-2-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-benzothiazin-3-one?
7-chloro-6-methoxy-2-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-benzothiazin-3-one has a molecular weight of 411.93 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-methoxy-2-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 126473937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).