N-benzylsulfonyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxamide

C21H15F3N4O5S2 — CID 22119865

IUPACN-benzylsulfonyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxamide
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(C(=O)NS(=O)(=O)Cc4ccccc4)c3c2)c1=O
InChIInChI=1S/C21H15F3N4O5S2/c1-27-16(21(22,23)24)10-17(29)28(20(27)31)13-7-8-15-14(9-13)18(25-34-15)19(30)26-35(32,33)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,26,30)
InChIKeyJAIYHPUVNLVDNJ-UHFFFAOYSA-N
MW524.50 g/mol
LogP2.42
Rot. Bonds5

About N-benzylsulfonyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxamide

N-benzylsulfonyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxamide (PubChem CID 22119865) has the molecular formula C21H15F3N4O5S2 and a molecular weight of 524.50 g/mol. Its IUPAC name is N-benzylsulfonyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-benzylsulfonyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxamide
PubChem CID22119865
Molecular FormulaC21H15F3N4O5S2
Molecular Weight524.50 g/mol
Exact Mass524.04
IUPAC NameN-benzylsulfonyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxamide
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(C(=O)NS(=O)(=O)Cc4ccccc4)c3c2)c1=O
InChIInChI=1S/C21H15F3N4O5S2/c1-27-16(21(22,23)24)10-17(29)28(20(27)31)13-7-8-15-14(9-13)18(25-34-15)19(30)26-35(32,33)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,26,30)
InChIKeyJAIYHPUVNLVDNJ-UHFFFAOYSA-N
XLogP2.42
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.50
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-benzylsulfonyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxamide?
The IUPAC name of N-benzylsulfonyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxamide (CID 22119865) is N-benzylsulfonyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxamide.
What is the SMILES notation for N-benzylsulfonyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxamide?
The canonical SMILES for N-benzylsulfonyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxamide is Cn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(C(=O)NS(=O)(=O)Cc4ccccc4)c3c2)c1=O.
What is the InChIKey of N-benzylsulfonyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxamide?
The InChIKey is JAIYHPUVNLVDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O5S2/c1-27-16(21(22,23)24)10-17(29)28(20(27)31)13-7-8-15-14(9-13)18(25-34-15)19(30)26-35(32,33)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,26,30).
What are the key properties of N-benzylsulfonyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxamide?
N-benzylsulfonyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxamide has a molecular weight of 524.50 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylsulfonyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 22119865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).