2-[6-[(3-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide

C28H25FN4O3S2 — CID 20938777

IUPAC2-[6-[(3-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSc2ncc3c(n2)-c2ccccc2N(Cc2cccc(F)c2)S3(=O)=O)c(C)c1
InChIInChI=1S/C28H25FN4O3S2/c1-17-11-18(2)26(19(3)12-17)31-25(34)16-37-28-30-14-24-27(32-28)22-9-4-5-10-23(22)33(38(24,35)36)15-20-7-6-8-21(29)13-20/h4-14H,15-16H2,1-3H3,(H,31,34)
InChIKeyKYQSUFSNESZYTC-UHFFFAOYSA-N
MW548.67 g/mol
LogP5.65
Rot. Bonds6

About 2-[6-[(3-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide

2-[6-[(3-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 20938777) has the molecular formula C28H25FN4O3S2 and a molecular weight of 548.67 g/mol. Its IUPAC name is 2-[6-[(3-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[6-[(3-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID20938777
Molecular FormulaC28H25FN4O3S2
Molecular Weight548.67 g/mol
Exact Mass548.14
IUPAC Name2-[6-[(3-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSc2ncc3c(n2)-c2ccccc2N(Cc2cccc(F)c2)S3(=O)=O)c(C)c1
InChIInChI=1S/C28H25FN4O3S2/c1-17-11-18(2)26(19(3)12-17)31-25(34)16-37-28-30-14-24-27(32-28)22-9-4-5-10-23(22)33(38(24,35)36)15-20-7-6-8-21(29)13-20/h4-14H,15-16H2,1-3H3,(H,31,34)
InChIKeyKYQSUFSNESZYTC-UHFFFAOYSA-N
XLogP5.65
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.67
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-[(3-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 20938757
N-(2,3-dimethylphenyl)-2-[6-[(3-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide
CID 20938800
N-(3-fluoro-4-methylphenyl)-2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide
CID 20938741
2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 20938733
N-(2,4-dimethylphenyl)-2-[6-[(2-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide
CID 20938832
2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-fluorophenyl)acetamide
CID 46336243
2-[(3,5-difluorophenyl)methylsulfanyl]-6-[(4-methylphenyl)methyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
CID 53331864
6-ethyl-2-[(3-fluorophenyl)methylsulfanyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
CID 53331804
2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2,5-difluorophenyl)acetamide
CID 46336291
2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 20938688
2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 20938884
N-(2,5-dimethylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
CID 20938898

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[6-[(3-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide (CID 20938777) is 2-[6-[(3-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[6-[(3-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[6-[(3-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)CSc2ncc3c(n2)-c2ccccc2N(Cc2cccc(F)c2)S3(=O)=O)c(C)c1.
What is the InChIKey of 2-[6-[(3-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is KYQSUFSNESZYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O3S2/c1-17-11-18(2)26(19(3)12-17)31-25(34)16-37-28-30-14-24-27(32-28)22-9-4-5-10-23(22)33(38(24,35)36)15-20-7-6-8-21(29)13-20/h4-14H,15-16H2,1-3H3,(H,31,34).
What are the key properties of 2-[6-[(3-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide?
2-[6-[(3-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 548.67 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 20938777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).