2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxobutanenitrile

C15H12N4OS3 — CID 4806417

IUPAC2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxobutanenitrile
SMILESCc1nnc(SCC(=O)C(C#N)=C2Sc3ccccc3N2C)s1
InChIInChI=1S/C15H12N4OS3/c1-9-17-18-15(22-9)21-8-12(20)10(7-16)14-19(2)11-5-3-4-6-13(11)23-14/h3-6H,8H2,1-2H3
InChIKeyWGNDMTFZTOLVGM-UHFFFAOYSA-N
MW360.49 g/mol
LogP3.48
Rot. Bonds4

About 2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxobutanenitrile

2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxobutanenitrile (PubChem CID 4806417) has the molecular formula C15H12N4OS3 and a molecular weight of 360.49 g/mol. Its IUPAC name is 2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxobutanenitrile.

Molecular Properties

Compound Name2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxobutanenitrile
PubChem CID4806417
Molecular FormulaC15H12N4OS3
Molecular Weight360.49 g/mol
Exact Mass360.02
IUPAC Name2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxobutanenitrile
SMILESCc1nnc(SCC(=O)C(C#N)=C2Sc3ccccc3N2C)s1
InChIInChI=1S/C15H12N4OS3/c1-9-17-18-15(22-9)21-8-12(20)10(7-16)14-19(2)11-5-3-4-6-13(11)23-14/h3-6H,8H2,1-2H3
InChIKeyWGNDMTFZTOLVGM-UHFFFAOYSA-N
XLogP3.48
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 53.48
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-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile
CID 4806370
(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanenitrile
CID 18775966
4-(1-ethylbenzimidazol-2-yl)sulfanyl-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile
CID 4806363
[(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 2-phenylsulfanylacetate
CID 7434475
(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
(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
[(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 2-methylquinoline-4-carboxylate
CID 7533377
(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] 1,3-benzothiazole-6-carboxylate
CID 7531970
1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 7474265

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxobutanenitrile?
The IUPAC name of 2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxobutanenitrile (CID 4806417) is 2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxobutanenitrile.
What is the SMILES notation for 2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxobutanenitrile?
The canonical SMILES for 2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxobutanenitrile is Cc1nnc(SCC(=O)C(C#N)=C2Sc3ccccc3N2C)s1.
What is the InChIKey of 2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxobutanenitrile?
The InChIKey is WGNDMTFZTOLVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4OS3/c1-9-17-18-15(22-9)21-8-12(20)10(7-16)14-19(2)11-5-3-4-6-13(11)23-14/h3-6H,8H2,1-2H3.
What are the key properties of 2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxobutanenitrile?
2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxobutanenitrile has a molecular weight of 360.49 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxobutanenitrile is sourced from PubChem (CID 4806417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).