N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide

C15H15N5OS — CID 43943242

IUPACN-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide
SMILESC=CCn1/c(=N/C(=O)Cn2cncn2)sc2cc(C)ccc21
InChIInChI=1S/C15H15N5OS/c1-3-6-20-12-5-4-11(2)7-13(12)22-15(20)18-14(21)8-19-10-16-9-17-19/h3-5,7,9-10H,1,6,8H2,2H3/b18-15-
InChIKeyOUMFOHCJZORCAK-SDXDJHTJSA-N
MW313.39 g/mol
LogP1.92
Rot. Bonds4

About N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide

N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide (PubChem CID 43943242) has the molecular formula C15H15N5OS and a molecular weight of 313.39 g/mol. Its IUPAC name is N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID43943242
Molecular FormulaC15H15N5OS
Molecular Weight313.39 g/mol
Exact Mass313.10
IUPAC NameN-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide
SMILESC=CCn1/c(=N/C(=O)Cn2cncn2)sc2cc(C)ccc21
InChIInChI=1S/C15H15N5OS/c1-3-6-20-12-5-4-11(2)7-13(12)22-15(20)18-14(21)8-19-10-16-9-17-19/h3-5,7,9-10H,1,6,8H2,2H3/b18-15-
InChIKeyOUMFOHCJZORCAK-SDXDJHTJSA-N
XLogP1.92
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide (CID 43943242) is N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide is C=CCn1/c(=N/C(=O)Cn2cncn2)sc2cc(C)ccc21.
What is the InChIKey of N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide?
The InChIKey is OUMFOHCJZORCAK-SDXDJHTJSA-N. The full InChI is InChI=1S/C15H15N5OS/c1-3-6-20-12-5-4-11(2)7-13(12)22-15(20)18-14(21)8-19-10-16-9-17-19/h3-5,7,9-10H,1,6,8H2,2H3/b18-15-.
What are the key properties of N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide?
N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide has a molecular weight of 313.39 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 43943242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).