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

C15H14N4O2S2 — CID 136685853

IUPACN-(1,3-benzothiazol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
SMILESCc1cc(=O)[nH]c(SC(C)C(=O)Nc2nc3ccccc3s2)n1
InChIInChI=1S/C15H14N4O2S2/c1-8-7-12(20)18-14(16-8)22-9(2)13(21)19-15-17-10-5-3-4-6-11(10)23-15/h3-7,9H,1-2H3,(H,16,18,20)(H,17,19,21)
InChIKeyJYBCCXYODRCALI-UHFFFAOYSA-N
MW346.44 g/mol
LogP2.81
Rot. Bonds4

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

N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 136685853) has the molecular formula C15H14N4O2S2 and a molecular weight of 346.44 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
PubChem CID136685853
Molecular FormulaC15H14N4O2S2
Molecular Weight346.44 g/mol
Exact Mass346.06
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
SMILESCc1cc(=O)[nH]c(SC(C)C(=O)Nc2nc3ccccc3s2)n1
InChIInChI=1S/C15H14N4O2S2/c1-8-7-12(20)18-14(16-8)22-9(2)13(21)19-15-17-10-5-3-4-6-11(10)23-15/h3-7,9H,1-2H3,(H,16,18,20)(H,17,19,21)
InChIKeyJYBCCXYODRCALI-UHFFFAOYSA-N
XLogP2.81
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(1,3-benzothiazol-2-yl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 7450250
(2R)-N-(1,3-benzothiazol-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide
CID 41417261
ethyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]-1,3-benzothiazole-6-carboxylate
CID 136685910
(2S)-N-(1,3-benzothiazol-2-yl)-2-phenylsulfanylpropanamide
CID 8882295
(2S)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-naphthalen-1-ylpropanamide
CID 135853442
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-naphthalen-1-ylpropanamide
CID 135459282
2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 136684402
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 136685856
(2R)-N-(2-methoxyphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135552392
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135414576
(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)propanamide
CID 135617426
(2R)-N-(3-chlorophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135853449

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide (CID 136685853) is N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide is Cc1cc(=O)[nH]c(SC(C)C(=O)Nc2nc3ccccc3s2)n1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide?
The InChIKey is JYBCCXYODRCALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S2/c1-8-7-12(20)18-14(16-8)22-9(2)13(21)19-15-17-10-5-3-4-6-11(10)23-15/h3-7,9H,1-2H3,(H,16,18,20)(H,17,19,21).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide?
N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 346.44 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 136685853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).