3-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C21H17N7S — CID 169345538

IUPAC3-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1ccc(-c2csc(-c3cccc(NC=C(C#N)c4nn[nH]n4)c3)n2)c(C)c1
InChIInChI=1S/C21H17N7S/c1-13-6-7-18(14(2)8-13)19-12-29-21(24-19)15-4-3-5-17(9-15)23-11-16(10-22)20-25-27-28-26-20/h3-9,11-12,23H,1-2H3,(H,25,26,27,28)
InChIKeyOZCYILCMBTUVJY-UHFFFAOYSA-N
MW399.48 g/mol
LogP4.58
Rot. Bonds5

About 3-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169345538) has the molecular formula C21H17N7S and a molecular weight of 399.48 g/mol. Its IUPAC name is 3-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169345538
Molecular FormulaC21H17N7S
Molecular Weight399.48 g/mol
Exact Mass399.13
IUPAC Name3-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1ccc(-c2csc(-c3cccc(NC=C(C#N)c4nn[nH]n4)c3)n2)c(C)c1
InChIInChI=1S/C21H17N7S/c1-13-6-7-18(14(2)8-13)19-12-29-21(24-19)15-4-3-5-17(9-15)23-11-16(10-22)20-25-27-28-26-20/h3-9,11-12,23H,1-2H3,(H,25,26,27,28)
InChIKeyOZCYILCMBTUVJY-UHFFFAOYSA-N
XLogP4.58
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 54.58
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-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345812
3-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343507
3-[3-(3,4-dichlorophenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344292
3-[3-(2-methyltetrazol-5-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343159
2-[[3-(4-phenyl-1,3-thiazol-2-yl)anilino]methylidene]propanedinitrile
CID 168544214
1-chloro-3-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]anilino]propan-2-ol
CID 168639561
3-(3-propan-2-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346776
3-[3-(hydroxymethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342243
3-[3-(2,5-dimethylpyrrol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346840
3-(2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342304
(E)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylanilino)prop-2-enenitrile
CID 5418871
(Z)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylanilino)prop-2-enenitrile
CID 7366136

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169345538) is 3-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is Cc1ccc(-c2csc(-c3cccc(NC=C(C#N)c4nn[nH]n4)c3)n2)c(C)c1.
What is the InChIKey of 3-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is OZCYILCMBTUVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7S/c1-13-6-7-18(14(2)8-13)19-12-29-21(24-19)15-4-3-5-17(9-15)23-11-16(10-22)20-25-27-28-26-20/h3-9,11-12,23H,1-2H3,(H,25,26,27,28).
What are the key properties of 3-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 399.48 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169345538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).