(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanenitrile

C15H13N5OS2 — CID 18775966

IUPAC(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanenitrile
SMILESCN1/C(=C(\C#N)C(=O)CSc2nncn2C)Sc2ccccc21
InChIInChI=1S/C15H13N5OS2/c1-19-9-17-18-15(19)22-8-12(21)10(7-16)14-20(2)11-5-3-4-6-13(11)23-14/h3-6,9H,8H2,1-2H3/b14-10-
InChIKeyRERWAPWAHJMXIP-UVTDQMKNSA-N
MW343.44 g/mol
LogP2.45
Rot. Bonds4

About (2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanenitrile

(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanenitrile (PubChem CID 18775966) has the molecular formula C15H13N5OS2 and a molecular weight of 343.44 g/mol. Its IUPAC name is (2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanenitrile.

Molecular Properties

Compound Name(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanenitrile
PubChem CID18775966
Molecular FormulaC15H13N5OS2
Molecular Weight343.44 g/mol
Exact Mass343.06
IUPAC Name(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanenitrile
SMILESCN1/C(=C(\C#N)C(=O)CSc2nncn2C)Sc2ccccc21
InChIInChI=1S/C15H13N5OS2/c1-19-9-17-18-15(19)22-8-12(21)10(7-16)14-20(2)11-5-3-4-6-13(11)23-14/h3-6,9H,8H2,1-2H3/b14-10-
InChIKeyRERWAPWAHJMXIP-UVTDQMKNSA-N
XLogP2.45
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile
CID 4806408
2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxobutanenitrile
CID 4806417
4-(1-ethylbenzimidazol-2-yl)sulfanyl-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile
CID 4806363
(2Z)-4-(azocan-1-ium-1-yl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile
CID 9460637
(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxo-4-piperidin-1-ium-1-ylbutanenitrile
CID 9249700
4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile
CID 4806370
[(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 2-phenylsulfanylacetate
CID 7434475
1-(2-chlorophenothiazin-10-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1160651
(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(1S,6R)-5-methyl-4-oxo-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-oxobutanenitrile
CID 167921735
[(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 3-phenylpropanoate
CID 7432695
(2Z)-4-(2,4-dichlorophenoxy)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile
CID 7434169
[(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 2-methylquinoline-4-carboxylate
CID 7533377

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanenitrile?
The IUPAC name of (2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanenitrile (CID 18775966) is (2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanenitrile.
What is the SMILES notation for (2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanenitrile?
The canonical SMILES for (2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanenitrile is CN1/C(=C(\C#N)C(=O)CSc2nncn2C)Sc2ccccc21.
What is the InChIKey of (2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanenitrile?
The InChIKey is RERWAPWAHJMXIP-UVTDQMKNSA-N. The full InChI is InChI=1S/C15H13N5OS2/c1-19-9-17-18-15(19)22-8-12(21)10(7-16)14-20(2)11-5-3-4-6-13(11)23-14/h3-6,9H,8H2,1-2H3/b14-10-.
What are the key properties of (2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanenitrile?
(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanenitrile has a molecular weight of 343.44 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanenitrile is sourced from PubChem (CID 18775966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).