methyl 2-(2-chlorophenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxylate

C24H18ClNO7S — CID 12017868

IUPACmethyl 2-(2-chlorophenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxylate
SMILESCOC(=O)C1=C(c2cc(OC)c3c(c2)OCO3)c2ccccc2S(=O)(=O)N1c1ccccc1Cl
InChIInChI=1S/C24H18ClNO7S/c1-30-18-11-14(12-19-23(18)33-13-32-19)21-15-7-3-6-10-20(15)34(28,29)26(22(21)24(27)31-2)17-9-5-4-8-16(17)25/h3-12H,13H2,1-2H3
InChIKeyIVPINAOFLBGOBR-UHFFFAOYSA-N
MW499.93 g/mol
LogP4.22
Rot. Bonds4

About methyl 2-(2-chlorophenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxylate

methyl 2-(2-chlorophenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxylate (PubChem CID 12017868) has the molecular formula C24H18ClNO7S and a molecular weight of 499.93 g/mol. Its IUPAC name is methyl 2-(2-chlorophenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-chlorophenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxylate
PubChem CID12017868
Molecular FormulaC24H18ClNO7S
Molecular Weight499.93 g/mol
Exact Mass499.05
IUPAC Namemethyl 2-(2-chlorophenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxylate
SMILESCOC(=O)C1=C(c2cc(OC)c3c(c2)OCO3)c2ccccc2S(=O)(=O)N1c1ccccc1Cl
InChIInChI=1S/C24H18ClNO7S/c1-30-18-11-14(12-19-23(18)33-13-32-19)21-15-7-3-6-10-20(15)34(28,29)26(22(21)24(27)31-2)17-9-5-4-8-16(17)25/h3-12H,13H2,1-2H3
InChIKeyIVPINAOFLBGOBR-UHFFFAOYSA-N
XLogP4.22
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.93
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chlorophenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxylate?
The IUPAC name of methyl 2-(2-chlorophenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxylate (CID 12017868) is methyl 2-(2-chlorophenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxylate.
What is the SMILES notation for methyl 2-(2-chlorophenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxylate?
The canonical SMILES for methyl 2-(2-chlorophenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxylate is COC(=O)C1=C(c2cc(OC)c3c(c2)OCO3)c2ccccc2S(=O)(=O)N1c1ccccc1Cl.
What is the InChIKey of methyl 2-(2-chlorophenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxylate?
The InChIKey is IVPINAOFLBGOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClNO7S/c1-30-18-11-14(12-19-23(18)33-13-32-19)21-15-7-3-6-10-20(15)34(28,29)26(22(21)24(27)31-2)17-9-5-4-8-16(17)25/h3-12H,13H2,1-2H3.
What are the key properties of methyl 2-(2-chlorophenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxylate?
methyl 2-(2-chlorophenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxylate has a molecular weight of 499.93 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chlorophenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxylate is sourced from PubChem (CID 12017868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).