2-[4-(4-chlorophenyl)-2-(3-methyl-5,5-dioxo-4H-pyrazolo[4,5-c][1,2]benzothiazin-1-yl)-1,3-thiazol-5-yl]acetic acid

C21H15ClN4O4S2 — CID 10005664

IUPAC2-[4-(4-chlorophenyl)-2-(3-methyl-5,5-dioxo-4H-pyrazolo[4,5-c][1,2]benzothiazin-1-yl)-1,3-thiazol-5-yl]acetic acid
SMILESCc1nn(-c2nc(-c3ccc(Cl)cc3)c(CC(=O)O)s2)c2c1NS(=O)(=O)c1ccccc1-2
InChIInChI=1S/C21H15ClN4O4S2/c1-11-18-20(14-4-2-3-5-16(14)32(29,30)25-18)26(24-11)21-23-19(15(31-21)10-17(27)28)12-6-8-13(22)9-7-12/h2-9,25H,10H2,1H3,(H,27,28)
InChIKeyUUVQGEBNERLWQB-UHFFFAOYSA-N
MW486.96 g/mol
LogP4.37
Rot. Bonds4

About 2-[4-(4-chlorophenyl)-2-(3-methyl-5,5-dioxo-4H-pyrazolo[4,5-c][1,2]benzothiazin-1-yl)-1,3-thiazol-5-yl]acetic acid

2-[4-(4-chlorophenyl)-2-(3-methyl-5,5-dioxo-4H-pyrazolo[4,5-c][1,2]benzothiazin-1-yl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 10005664) has the molecular formula C21H15ClN4O4S2 and a molecular weight of 486.96 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-2-(3-methyl-5,5-dioxo-4H-pyrazolo[4,5-c][1,2]benzothiazin-1-yl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-2-(3-methyl-5,5-dioxo-4H-pyrazolo[4,5-c][1,2]benzothiazin-1-yl)-1,3-thiazol-5-yl]acetic acid
PubChem CID10005664
Molecular FormulaC21H15ClN4O4S2
Molecular Weight486.96 g/mol
Exact Mass486.02
IUPAC Name2-[4-(4-chlorophenyl)-2-(3-methyl-5,5-dioxo-4H-pyrazolo[4,5-c][1,2]benzothiazin-1-yl)-1,3-thiazol-5-yl]acetic acid
SMILESCc1nn(-c2nc(-c3ccc(Cl)cc3)c(CC(=O)O)s2)c2c1NS(=O)(=O)c1ccccc1-2
InChIInChI=1S/C21H15ClN4O4S2/c1-11-18-20(14-4-2-3-5-16(14)32(29,30)25-18)26(24-11)21-23-19(15(31-21)10-17(27)28)12-6-8-13(22)9-7-12/h2-9,25H,10H2,1H3,(H,27,28)
InChIKeyUUVQGEBNERLWQB-UHFFFAOYSA-N
XLogP4.37
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.96
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-(4-chlorophenyl)-2-(3-methyl-5,5-dioxo-4H-pyrazolo[4,5-c][1,2]benzothiazin-1-yl)-1,3-thiazol-5-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-2-(3-methyl-5,5-dioxo-4H-pyrazolo[4,5-c][1,2]benzothiazin-1-yl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)-2-(3-methyl-5,5-dioxo-4H-pyrazolo[4,5-c][1,2]benzothiazin-1-yl)-1,3-thiazol-5-yl]acetic acid (CID 10005664) is 2-[4-(4-chlorophenyl)-2-(3-methyl-5,5-dioxo-4H-pyrazolo[4,5-c][1,2]benzothiazin-1-yl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-2-(3-methyl-5,5-dioxo-4H-pyrazolo[4,5-c][1,2]benzothiazin-1-yl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)-2-(3-methyl-5,5-dioxo-4H-pyrazolo[4,5-c][1,2]benzothiazin-1-yl)-1,3-thiazol-5-yl]acetic acid is Cc1nn(-c2nc(-c3ccc(Cl)cc3)c(CC(=O)O)s2)c2c1NS(=O)(=O)c1ccccc1-2.
What is the InChIKey of 2-[4-(4-chlorophenyl)-2-(3-methyl-5,5-dioxo-4H-pyrazolo[4,5-c][1,2]benzothiazin-1-yl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is UUVQGEBNERLWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O4S2/c1-11-18-20(14-4-2-3-5-16(14)32(29,30)25-18)26(24-11)21-23-19(15(31-21)10-17(27)28)12-6-8-13(22)9-7-12/h2-9,25H,10H2,1H3,(H,27,28).
What are the key properties of 2-[4-(4-chlorophenyl)-2-(3-methyl-5,5-dioxo-4H-pyrazolo[4,5-c][1,2]benzothiazin-1-yl)-1,3-thiazol-5-yl]acetic acid?
2-[4-(4-chlorophenyl)-2-(3-methyl-5,5-dioxo-4H-pyrazolo[4,5-c][1,2]benzothiazin-1-yl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 486.96 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-2-(3-methyl-5,5-dioxo-4H-pyrazolo[4,5-c][1,2]benzothiazin-1-yl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 10005664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).