3-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C14H13N7S — CID 169345576

IUPAC3-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCC(C)c1nc2ccc(NC=C(C#N)c3nn[nH]n3)cc2s1
InChIInChI=1S/C14H13N7S/c1-8(2)14-17-11-4-3-10(5-12(11)22-14)16-7-9(6-15)13-18-20-21-19-13/h3-5,7-8,16H,1-2H3,(H,18,19,20,21)
InChIKeyZCPAQNKKSCHNBV-UHFFFAOYSA-N
MW311.37 g/mol
LogP2.91
Rot. Bonds4

About 3-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169345576) has the molecular formula C14H13N7S and a molecular weight of 311.37 g/mol. Its IUPAC name is 3-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169345576
Molecular FormulaC14H13N7S
Molecular Weight311.37 g/mol
Exact Mass311.10
IUPAC Name3-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCC(C)c1nc2ccc(NC=C(C#N)c3nn[nH]n3)cc2s1
InChIInChI=1S/C14H13N7S/c1-8(2)14-17-11-4-3-10(5-12(11)22-14)16-7-9(6-15)13-18-20-21-19-13/h3-5,7-8,16H,1-2H3,(H,18,19,20,21)
InChIKeyZCPAQNKKSCHNBV-UHFFFAOYSA-N
XLogP2.91
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3-propan-2-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346776
3-(dibenzothiophen-3-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342804
3-[4-(6-fluoro-1,3-benzothiazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345702
3-[(3-bromo-2H-indazol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344403
3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114
3-[4-propan-2-yloxy-3-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343139
3-[4-(2-methylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342652
3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342138
3-[(3-hydroxyquinolin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346886
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(methylamino)benzonitrile
CID 169346229
methyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)benzoate
CID 169343409
3-[3-chloro-4-(4-methoxyphenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345191

Frequently Asked Questions

What is the IUPAC name of 3-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169345576) is 3-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is CC(C)c1nc2ccc(NC=C(C#N)c3nn[nH]n3)cc2s1.
What is the InChIKey of 3-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is ZCPAQNKKSCHNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7S/c1-8(2)14-17-11-4-3-10(5-12(11)22-14)16-7-9(6-15)13-18-20-21-19-13/h3-5,7-8,16H,1-2H3,(H,18,19,20,21).
What are the key properties of 3-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 311.37 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169345576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).