4-[4-amino-2-(4-methylanilino)-1,3-thiazole-5-carbonyl]benzonitrile

C18H14N4OS — CID 134500787

IUPAC4-[4-amino-2-(4-methylanilino)-1,3-thiazole-5-carbonyl]benzonitrile
SMILESCc1ccc(Nc2nc(N)c(C(=O)c3ccc(C#N)cc3)s2)cc1
InChIInChI=1S/C18H14N4OS/c1-11-2-8-14(9-3-11)21-18-22-17(20)16(24-18)15(23)13-6-4-12(10-19)5-7-13/h2-9H,20H2,1H3,(H,21,22)
InChIKeyCUDLEXBIVZPJBU-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.88
Rot. Bonds4

About 4-[4-amino-2-(4-methylanilino)-1,3-thiazole-5-carbonyl]benzonitrile

4-[4-amino-2-(4-methylanilino)-1,3-thiazole-5-carbonyl]benzonitrile (PubChem CID 134500787) has the molecular formula C18H14N4OS and a molecular weight of 334.40 g/mol. Its IUPAC name is 4-[4-amino-2-(4-methylanilino)-1,3-thiazole-5-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-amino-2-(4-methylanilino)-1,3-thiazole-5-carbonyl]benzonitrile
PubChem CID134500787
Molecular FormulaC18H14N4OS
Molecular Weight334.40 g/mol
Exact Mass334.09
IUPAC Name4-[4-amino-2-(4-methylanilino)-1,3-thiazole-5-carbonyl]benzonitrile
SMILESCc1ccc(Nc2nc(N)c(C(=O)c3ccc(C#N)cc3)s2)cc1
InChIInChI=1S/C18H14N4OS/c1-11-2-8-14(9-3-11)21-18-22-17(20)16(24-18)15(23)13-6-4-12(10-19)5-7-13/h2-9H,20H2,1H3,(H,21,22)
InChIKeyCUDLEXBIVZPJBU-UHFFFAOYSA-N
XLogP3.88
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-(4-methylanilino)-1,3-thiazole-5-carbonyl]benzonitrile?
The IUPAC name of 4-[4-amino-2-(4-methylanilino)-1,3-thiazole-5-carbonyl]benzonitrile (CID 134500787) is 4-[4-amino-2-(4-methylanilino)-1,3-thiazole-5-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-amino-2-(4-methylanilino)-1,3-thiazole-5-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-amino-2-(4-methylanilino)-1,3-thiazole-5-carbonyl]benzonitrile is Cc1ccc(Nc2nc(N)c(C(=O)c3ccc(C#N)cc3)s2)cc1.
What is the InChIKey of 4-[4-amino-2-(4-methylanilino)-1,3-thiazole-5-carbonyl]benzonitrile?
The InChIKey is CUDLEXBIVZPJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4OS/c1-11-2-8-14(9-3-11)21-18-22-17(20)16(24-18)15(23)13-6-4-12(10-19)5-7-13/h2-9H,20H2,1H3,(H,21,22).
What are the key properties of 4-[4-amino-2-(4-methylanilino)-1,3-thiazole-5-carbonyl]benzonitrile?
4-[4-amino-2-(4-methylanilino)-1,3-thiazole-5-carbonyl]benzonitrile has a molecular weight of 334.40 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-2-(4-methylanilino)-1,3-thiazole-5-carbonyl]benzonitrile is sourced from PubChem (CID 134500787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).