2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3,4-dimethylphenyl)acetamide

C27H23ClN4O3S2 — CID 46336283

IUPAC2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2ncc3c(n2)-c2cc(Cl)ccc2N(Cc2ccccc2)S3(=O)=O)cc1C
InChIInChI=1S/C27H23ClN4O3S2/c1-17-8-10-21(12-18(17)2)30-25(33)16-36-27-29-14-24-26(31-27)22-13-20(28)9-11-23(22)32(37(24,34)35)15-19-6-4-3-5-7-19/h3-14H,15-16H2,1-2H3,(H,30,33)
InChIKeyVTQALRKBEOBSGC-UHFFFAOYSA-N
MW551.09 g/mol
LogP5.85
Rot. Bonds6

About 2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3,4-dimethylphenyl)acetamide

2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3,4-dimethylphenyl)acetamide (PubChem CID 46336283) has the molecular formula C27H23ClN4O3S2 and a molecular weight of 551.09 g/mol. Its IUPAC name is 2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3,4-dimethylphenyl)acetamide
PubChem CID46336283
Molecular FormulaC27H23ClN4O3S2
Molecular Weight551.09 g/mol
Exact Mass550.09
IUPAC Name2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2ncc3c(n2)-c2cc(Cl)ccc2N(Cc2ccccc2)S3(=O)=O)cc1C
InChIInChI=1S/C27H23ClN4O3S2/c1-17-8-10-21(12-18(17)2)30-25(33)16-36-27-29-14-24-26(31-27)22-13-20(28)9-11-23(22)32(37(24,34)35)15-19-6-4-3-5-7-19/h3-14H,15-16H2,1-2H3,(H,30,33)
InChIKeyVTQALRKBEOBSGC-UHFFFAOYSA-N
XLogP5.85
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.09
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(3,4-dimethylphenyl)acetamide?
The IUPAC name of 2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3,4-dimethylphenyl)acetamide (CID 46336283) is 2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3,4-dimethylphenyl)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-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CSc2ncc3c(n2)-c2cc(Cl)ccc2N(Cc2ccccc2)S3(=O)=O)cc1C.
What is the InChIKey of 2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3,4-dimethylphenyl)acetamide?
The InChIKey is VTQALRKBEOBSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O3S2/c1-17-8-10-21(12-18(17)2)30-25(33)16-36-27-29-14-24-26(31-27)22-13-20(28)9-11-23(22)32(37(24,34)35)15-19-6-4-3-5-7-19/h3-14H,15-16H2,1-2H3,(H,30,33).
What are the key properties of 2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3,4-dimethylphenyl)acetamide?
2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 551.09 g/mol, XLogP of 5.85, 6 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-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 46336283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).