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N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide

C24H22N4O4S — CID 121025493

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)c4c[nH]c(=O)n(CC5CCCO5)c4=O)cc3)sc2c1
InChIInChI=1S/C24H22N4O4S/c1-14-4-9-19-20(11-14)33-22(27-19)15-5-7-16(8-6-15)26-21(29)18-12-25-24(31)28(23(18)30)13-17-3-2-10-32-17/h4-9,11-12,17H,2-3,10,13H2,1H3,(H,25,31)(H,26,29)
InChIKeyNKMOBTCIFLXQFB-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.55
Rot. Bonds5

About N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide (PubChem CID 121025493) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide
PubChem CID121025493
Molecular FormulaC24H22N4O4S
Molecular Weight462.53 g/mol
Exact Mass462.14
IUPAC NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)c4c[nH]c(=O)n(CC5CCCO5)c4=O)cc3)sc2c1
InChIInChI=1S/C24H22N4O4S/c1-14-4-9-19-20(11-14)33-22(27-19)15-5-7-16(8-6-15)26-21(29)18-12-25-24(31)28(23(18)30)13-17-3-2-10-32-17/h4-9,11-12,17H,2-3,10,13H2,1H3,(H,25,31)(H,26,29)
InChIKeyNKMOBTCIFLXQFB-UHFFFAOYSA-N
XLogP3.55
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide (CID 121025493) is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide is Cc1ccc2nc(-c3ccc(NC(=O)c4c[nH]c(=O)n(CC5CCCO5)c4=O)cc3)sc2c1.
What is the InChIKey of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
The InChIKey is NKMOBTCIFLXQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S/c1-14-4-9-19-20(11-14)33-22(27-19)15-5-7-16(8-6-15)26-21(29)18-12-25-24(31)28(23(18)30)13-17-3-2-10-32-17/h4-9,11-12,17H,2-3,10,13H2,1H3,(H,25,31)(H,26,29).
What are the key properties of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide has a molecular weight of 462.53 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121025493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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