3-[(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one

C14H14N4OS2 — CID 5308628

IUPAC3-[(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one
SMILESC=CCSc1nnc(Cn2c(=O)sc3ccccc32)n1C
InChIInChI=1S/C14H14N4OS2/c1-3-8-20-13-16-15-12(17(13)2)9-18-10-6-4-5-7-11(10)21-14(18)19/h3-7H,1,8-9H2,2H3
InChIKeyROVBNDCIGMCXOM-UHFFFAOYSA-N
MW318.43 g/mol
LogP2.52
Rot. Bonds5

About 3-[(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one

3-[(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one (PubChem CID 5308628) has the molecular formula C14H14N4OS2 and a molecular weight of 318.43 g/mol. Its IUPAC name is 3-[(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one
PubChem CID5308628
Molecular FormulaC14H14N4OS2
Molecular Weight318.43 g/mol
Exact Mass318.06
IUPAC Name3-[(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one
SMILESC=CCSc1nnc(Cn2c(=O)sc3ccccc32)n1C
InChIInChI=1S/C14H14N4OS2/c1-3-8-20-13-16-15-12(17(13)2)9-18-10-6-4-5-7-11(10)21-14(18)19/h3-7H,1,8-9H2,2H3
InChIKeyROVBNDCIGMCXOM-UHFFFAOYSA-N
XLogP2.52
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.43
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-[(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one (CID 5308628) is 3-[(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one is C=CCSc1nnc(Cn2c(=O)sc3ccccc32)n1C.
What is the InChIKey of 3-[(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one?
The InChIKey is ROVBNDCIGMCXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS2/c1-3-8-20-13-16-15-12(17(13)2)9-18-10-6-4-5-7-11(10)21-14(18)19/h3-7H,1,8-9H2,2H3.
What are the key properties of 3-[(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one?
3-[(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one has a molecular weight of 318.43 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 5308628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).