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

C15H14N4O2S2 — CID 135650088

IUPACN-(4-methyl-1,3-benzothiazol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cc(=O)[nH]c(SCC(=O)Nc2nc3c(C)cccc3s2)n1
InChIInChI=1S/C15H14N4O2S2/c1-8-4-3-5-10-13(8)19-15(23-10)18-12(21)7-22-14-16-9(2)6-11(20)17-14/h3-6H,7H2,1-2H3,(H,16,17,20)(H,18,19,21)
InChIKeyDPIGAPAKLPAOSB-UHFFFAOYSA-N
MW346.44 g/mol
LogP2.73
Rot. Bonds4

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

N-(4-methyl-1,3-benzothiazol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135650088) has the molecular formula C15H14N4O2S2 and a molecular weight of 346.44 g/mol. Its IUPAC name is N-(4-methyl-1,3-benzothiazol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-benzothiazol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135650088
Molecular FormulaC15H14N4O2S2
Molecular Weight346.44 g/mol
Exact Mass346.06
IUPAC NameN-(4-methyl-1,3-benzothiazol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cc(=O)[nH]c(SCC(=O)Nc2nc3c(C)cccc3s2)n1
InChIInChI=1S/C15H14N4O2S2/c1-8-4-3-5-10-13(8)19-15(23-10)18-12(21)7-22-14-16-9(2)6-11(20)17-14/h3-6H,7H2,1-2H3,(H,16,17,20)(H,18,19,21)
InChIKeyDPIGAPAKLPAOSB-UHFFFAOYSA-N
XLogP2.73
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 ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135650088) is N-(4-methyl-1,3-benzothiazol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-methyl-1,3-benzothiazol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-methyl-1,3-benzothiazol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is Cc1cc(=O)[nH]c(SCC(=O)Nc2nc3c(C)cccc3s2)n1.
What is the InChIKey of N-(4-methyl-1,3-benzothiazol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is DPIGAPAKLPAOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S2/c1-8-4-3-5-10-13(8)19-15(23-10)18-12(21)7-22-14-16-9(2)6-11(20)17-14/h3-6H,7H2,1-2H3,(H,16,17,20)(H,18,19,21).
What are the key properties of N-(4-methyl-1,3-benzothiazol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-(4-methyl-1,3-benzothiazol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 346.44 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,3-benzothiazol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135650088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).