2-[(4-phenyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole

C19H14N4S3 — CID 2132822

IUPAC2-[(4-phenyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole
SMILESC#CCSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1
InChIInChI=1S/C19H14N4S3/c1-2-12-24-18-22-21-17(23(18)14-8-4-3-5-9-14)13-25-19-20-15-10-6-7-11-16(15)26-19/h1,3-11H,12-13H2
InChIKeyJEVCCJBJCORMBC-UHFFFAOYSA-N
MW394.55 g/mol
LogP4.89
Rot. Bonds6

About 2-[(4-phenyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole

2-[(4-phenyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole (PubChem CID 2132822) has the molecular formula C19H14N4S3 and a molecular weight of 394.55 g/mol. Its IUPAC name is 2-[(4-phenyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(4-phenyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole
PubChem CID2132822
Molecular FormulaC19H14N4S3
Molecular Weight394.55 g/mol
Exact Mass394.04
IUPAC Name2-[(4-phenyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole
SMILESC#CCSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1
InChIInChI=1S/C19H14N4S3/c1-2-12-24-18-22-21-17(23(18)14-8-4-3-5-9-14)13-25-19-20-15-10-6-7-11-16(15)26-19/h1,3-11H,12-13H2
InChIKeyJEVCCJBJCORMBC-UHFFFAOYSA-N
XLogP4.89
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[(4-phenyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole (CID 2132822) is 2-[(4-phenyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(4-phenyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(4-phenyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole is C#CCSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1.
What is the InChIKey of 2-[(4-phenyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole?
The InChIKey is JEVCCJBJCORMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4S3/c1-2-12-24-18-22-21-17(23(18)14-8-4-3-5-9-14)13-25-19-20-15-10-6-7-11-16(15)26-19/h1,3-11H,12-13H2.
What are the key properties of 2-[(4-phenyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole?
2-[(4-phenyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole has a molecular weight of 394.55 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 2132822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).