2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide

C28H25ClN4O3S2 — CID 46336300

IUPAC2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)CSc2ncc3c(n2)-c2cc(Cl)ccc2N(Cc2ccccc2)S3(=O)=O)cc1
InChIInChI=1S/C28H25ClN4O3S2/c1-18(2)20-8-11-22(12-9-20)31-26(34)17-37-28-30-15-25-27(32-28)23-14-21(29)10-13-24(23)33(38(25,35)36)16-19-6-4-3-5-7-19/h3-15,18H,16-17H2,1-2H3,(H,31,34)
InChIKeyPCPKEOHOFUEGLE-UHFFFAOYSA-N
MW565.12 g/mol
LogP6.36
Rot. Bonds7

About 2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide

2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 46336300) has the molecular formula C28H25ClN4O3S2 and a molecular weight of 565.12 g/mol. Its IUPAC name is 2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide
PubChem CID46336300
Molecular FormulaC28H25ClN4O3S2
Molecular Weight565.12 g/mol
Exact Mass564.11
IUPAC Name2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)CSc2ncc3c(n2)-c2cc(Cl)ccc2N(Cc2ccccc2)S3(=O)=O)cc1
InChIInChI=1S/C28H25ClN4O3S2/c1-18(2)20-8-11-22(12-9-20)31-26(34)17-37-28-30-15-25-27(32-28)23-14-21(29)10-13-24(23)33(38(25,35)36)16-19-6-4-3-5-7-19/h3-15,18H,16-17H2,1-2H3,(H,31,34)
InChIKeyPCPKEOHOFUEGLE-UHFFFAOYSA-N
XLogP6.36
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.12
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide (CID 46336300) is 2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(NC(=O)CSc2ncc3c(n2)-c2cc(Cl)ccc2N(Cc2ccccc2)S3(=O)=O)cc1.
What is the InChIKey of 2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is PCPKEOHOFUEGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O3S2/c1-18(2)20-8-11-22(12-9-20)31-26(34)17-37-28-30-15-25-27(32-28)23-14-21(29)10-13-24(23)33(38(25,35)36)16-19-6-4-3-5-7-19/h3-15,18H,16-17H2,1-2H3,(H,31,34).
What are the key properties of 2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide?
2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 565.12 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 46336300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).