N-(4-methyl-1,3-benzothiazol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C12H11N5OS2 — CID 17017910

IUPACN-(4-methyl-1,3-benzothiazol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCc1cccc2sc(NC(=O)CSc3ncn[nH]3)nc12
InChIInChI=1S/C12H11N5OS2/c1-7-3-2-4-8-10(7)16-12(20-8)15-9(18)5-19-11-13-6-14-17-11/h2-4,6H,5H2,1H3,(H,13,14,17)(H,15,16,18)
InChIKeyXNQBTYWFPRVUNA-UHFFFAOYSA-N
MW305.39 g/mol
LogP2.45
Rot. Bonds4

About N-(4-methyl-1,3-benzothiazol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-(4-methyl-1,3-benzothiazol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 17017910) has the molecular formula C12H11N5OS2 and a molecular weight of 305.39 g/mol. Its IUPAC name is N-(4-methyl-1,3-benzothiazol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-benzothiazol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID17017910
Molecular FormulaC12H11N5OS2
Molecular Weight305.39 g/mol
Exact Mass305.04
IUPAC NameN-(4-methyl-1,3-benzothiazol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCc1cccc2sc(NC(=O)CSc3ncn[nH]3)nc12
InChIInChI=1S/C12H11N5OS2/c1-7-3-2-4-8-10(7)16-12(20-8)15-9(18)5-19-11-13-6-14-17-11/h2-4,6H,5H2,1H3,(H,13,14,17)(H,15,16,18)
InChIKeyXNQBTYWFPRVUNA-UHFFFAOYSA-N
XLogP2.45
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methyl-1,3-benzothiazol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135650088
2-benzylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 2218666
N-(4-methyl-1,3-benzothiazol-2-yl)-2-(2-oxo-1-pyridinyl)acetamide
CID 24644824
3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
CID 12646557
2-(4-fluorophenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 2640845
N-(3-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 712248
N-(2,6-dimethylphenyl)-2-[methyl-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]acetamide
CID 9290027
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 9458211
N-(4-methyl-1,3-benzothiazol-2-yl)octanamide
CID 42733003
2-(2,6-dichlorophenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 4042100
N-(3-chloro-2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide;hydrochloride
CID 45054225
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 7254503

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 17017910) is N-(4-methyl-1,3-benzothiazol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-(4-methyl-1,3-benzothiazol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-(4-methyl-1,3-benzothiazol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is Cc1cccc2sc(NC(=O)CSc3ncn[nH]3)nc12.
What is the InChIKey of N-(4-methyl-1,3-benzothiazol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is XNQBTYWFPRVUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5OS2/c1-7-3-2-4-8-10(7)16-12(20-8)15-9(18)5-19-11-13-6-14-17-11/h2-4,6H,5H2,1H3,(H,13,14,17)(H,15,16,18).
What are the key properties of N-(4-methyl-1,3-benzothiazol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-(4-methyl-1,3-benzothiazol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 305.39 g/mol, XLogP of 2.45, 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-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 17017910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).