N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide

C15H14N4O5S — CID 135787666

IUPACN-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESCc1cc(=O)[nH]c(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)n1
InChIInChI=1S/C15H14N4O5S/c1-9-8-13(21)18-15(16-9)17-12(20)6-7-19-14(22)10-4-2-3-5-11(10)25(19,23)24/h2-5,8H,6-7H2,1H3,(H2,16,17,18,20,21)
InChIKeyDXEUZBVYAMFDER-UHFFFAOYSA-N
MW362.37 g/mol
LogP0.25
Rot. Bonds4

About N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide

N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (PubChem CID 135787666) has the molecular formula C15H14N4O5S and a molecular weight of 362.37 g/mol. Its IUPAC name is N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
PubChem CID135787666
Molecular FormulaC15H14N4O5S
Molecular Weight362.37 g/mol
Exact Mass362.07
IUPAC NameN-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESCc1cc(=O)[nH]c(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)n1
InChIInChI=1S/C15H14N4O5S/c1-9-8-13(21)18-15(16-9)17-12(20)6-7-19-14(22)10-4-2-3-5-11(10)25(19,23)24/h2-5,8H,6-7H2,1H3,(H2,16,17,18,20,21)
InChIKeyDXEUZBVYAMFDER-UHFFFAOYSA-N
XLogP0.25
TPSA129.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The IUPAC name of N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (CID 135787666) is N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.
What is the SMILES notation for N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The canonical SMILES for N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is Cc1cc(=O)[nH]c(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)n1.
What is the InChIKey of N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The InChIKey is DXEUZBVYAMFDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O5S/c1-9-8-13(21)18-15(16-9)17-12(20)6-7-19-14(22)10-4-2-3-5-11(10)25(19,23)24/h2-5,8H,6-7H2,1H3,(H2,16,17,18,20,21).
What are the key properties of N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide has a molecular weight of 362.37 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 135787666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).