N-[(2-chlorophenyl)methyl]-2-[6-[(3-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide

C27H23ClN4O3S2 — CID 46506786

IUPACN-[(2-chlorophenyl)methyl]-2-[6-[(3-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide
SMILESCc1cccc(CN2c3ccccc3-c3nc(SCC(=O)NCc4ccccc4Cl)ncc3S2(=O)=O)c1
InChIInChI=1S/C27H23ClN4O3S2/c1-18-7-6-8-19(13-18)16-32-23-12-5-3-10-21(23)26-24(37(32,34)35)15-30-27(31-26)36-17-25(33)29-14-20-9-2-4-11-22(20)28/h2-13,15H,14,16-17H2,1H3,(H,29,33)
InChIKeySZQCVVLWPVFENE-UHFFFAOYSA-N
MW551.09 g/mol
LogP5.22
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-2-[6-[(3-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide

N-[(2-chlorophenyl)methyl]-2-[6-[(3-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide (PubChem CID 46506786) has the molecular formula C27H23ClN4O3S2 and a molecular weight of 551.09 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[6-[(3-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[6-[(3-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide
PubChem CID46506786
Molecular FormulaC27H23ClN4O3S2
Molecular Weight551.09 g/mol
Exact Mass550.09
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[6-[(3-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide
SMILESCc1cccc(CN2c3ccccc3-c3nc(SCC(=O)NCc4ccccc4Cl)ncc3S2(=O)=O)c1
InChIInChI=1S/C27H23ClN4O3S2/c1-18-7-6-8-19(13-18)16-32-23-12-5-3-10-21(23)26-24(37(32,34)35)15-30-27(31-26)36-17-25(33)29-14-20-9-2-4-11-22(20)28/h2-13,15H,14,16-17H2,1H3,(H,29,33)
InChIKeySZQCVVLWPVFENE-UHFFFAOYSA-N
XLogP5.22
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.09
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[6-[(3-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[6-[(3-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide (CID 46506786) is N-[(2-chlorophenyl)methyl]-2-[6-[(3-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[6-[(3-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[6-[(3-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide is Cc1cccc(CN2c3ccccc3-c3nc(SCC(=O)NCc4ccccc4Cl)ncc3S2(=O)=O)c1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[6-[(3-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide?
The InChIKey is SZQCVVLWPVFENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O3S2/c1-18-7-6-8-19(13-18)16-32-23-12-5-3-10-21(23)26-24(37(32,34)35)15-30-27(31-26)36-17-25(33)29-14-20-9-2-4-11-22(20)28/h2-13,15H,14,16-17H2,1H3,(H,29,33).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[6-[(3-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide?
N-[(2-chlorophenyl)methyl]-2-[6-[(3-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide has a molecular weight of 551.09 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[6-[(3-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide is sourced from PubChem (CID 46506786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).