2-[2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]prop-2-enenitrile

C13H9N3S2 — CID 134439544

IUPAC2-[2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]prop-2-enenitrile
SMILESC=C(C#N)C1CSC(c2nc3ccccc3s2)=N1
InChIInChI=1S/C13H9N3S2/c1-8(6-14)10-7-17-12(16-10)13-15-9-4-2-3-5-11(9)18-13/h2-5,10H,1,7H2
InChIKeyCCPJWSKSRRJHRR-UHFFFAOYSA-N
MW271.37 g/mol
LogP3.24
Rot. Bonds2

About 2-[2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]prop-2-enenitrile

2-[2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]prop-2-enenitrile (PubChem CID 134439544) has the molecular formula C13H9N3S2 and a molecular weight of 271.37 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]prop-2-enenitrile
PubChem CID134439544
Molecular FormulaC13H9N3S2
Molecular Weight271.37 g/mol
Exact Mass271.02
IUPAC Name2-[2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]prop-2-enenitrile
SMILESC=C(C#N)C1CSC(c2nc3ccccc3s2)=N1
InChIInChI=1S/C13H9N3S2/c1-8(6-14)10-7-17-12(16-10)13-15-9-4-2-3-5-11(9)18-13/h2-5,10H,1,7H2
InChIKeyCCPJWSKSRRJHRR-UHFFFAOYSA-N
XLogP3.24
TPSA49.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.37
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 58797784
1-[2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]ethanone;ethane
CID 165012603
2-hydroxyethyl (4S)-2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 58797729
(4S)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 135207836
1-[(4S)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone
CID 59805154
1-[2-[6-(dibenzylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone
CID 59859461
2-(6-azido-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 129166456
(4S)-2-[6-(sulfanylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 167282291
(4S)-2-(6-propan-2-yl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 118286689
2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)-1,3-benzothiazole
CID 138599429
(4S)-2-[6-[[2-[(4R)-4-carboxy-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]oxymethoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 59859459
N'-methyl-2-(6-propan-2-yl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carbohydrazide
CID 155282722

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]prop-2-enenitrile?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]prop-2-enenitrile (CID 134439544) is 2-[2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]prop-2-enenitrile.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]prop-2-enenitrile?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]prop-2-enenitrile is C=C(C#N)C1CSC(c2nc3ccccc3s2)=N1.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]prop-2-enenitrile?
The InChIKey is CCPJWSKSRRJHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3S2/c1-8(6-14)10-7-17-12(16-10)13-15-9-4-2-3-5-11(9)18-13/h2-5,10H,1,7H2.
What are the key properties of 2-[2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]prop-2-enenitrile?
2-[2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]prop-2-enenitrile has a molecular weight of 271.37 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 134439544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).