(E)-4-(3,4-dimethylphenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine

C17H18N4S — CID 135676107

IUPAC(E)-4-(3,4-dimethylphenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine
SMILESC/N=c1\scc(-c2ccc(C)c(C)c2)n1/N=C/c1ccc[nH]1
InChIInChI=1S/C17H18N4S/c1-12-6-7-14(9-13(12)2)16-11-22-17(18-3)21(16)20-10-15-5-4-8-19-15/h4-11,19H,1-3H3/b18-17-,20-10+
InChIKeyKFDDANBYNOTFJE-VCGMSOKNSA-N
MW310.43 g/mol
LogP3.57
Rot. Bonds3

About (E)-4-(3,4-dimethylphenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine

(E)-4-(3,4-dimethylphenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine (PubChem CID 135676107) has the molecular formula C17H18N4S and a molecular weight of 310.43 g/mol. Its IUPAC name is (E)-4-(3,4-dimethylphenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-4-(3,4-dimethylphenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine
PubChem CID135676107
Molecular FormulaC17H18N4S
Molecular Weight310.43 g/mol
Exact Mass310.13
IUPAC Name(E)-4-(3,4-dimethylphenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine
SMILESC/N=c1\scc(-c2ccc(C)c(C)c2)n1/N=C/c1ccc[nH]1
InChIInChI=1S/C17H18N4S/c1-12-6-7-14(9-13(12)2)16-11-22-17(18-3)21(16)20-10-15-5-4-8-19-15/h4-11,19H,1-3H3/b18-17-,20-10+
InChIKeyKFDDANBYNOTFJE-VCGMSOKNSA-N
XLogP3.57
TPSA45.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(3,4-dimethylphenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of (E)-4-(3,4-dimethylphenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine (CID 135676107) is (E)-4-(3,4-dimethylphenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-4-(3,4-dimethylphenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for (E)-4-(3,4-dimethylphenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine is C/N=c1\scc(-c2ccc(C)c(C)c2)n1/N=C/c1ccc[nH]1.
What is the InChIKey of (E)-4-(3,4-dimethylphenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine?
The InChIKey is KFDDANBYNOTFJE-VCGMSOKNSA-N. The full InChI is InChI=1S/C17H18N4S/c1-12-6-7-14(9-13(12)2)16-11-22-17(18-3)21(16)20-10-15-5-4-8-19-15/h4-11,19H,1-3H3/b18-17-,20-10+.
What are the key properties of (E)-4-(3,4-dimethylphenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine?
(E)-4-(3,4-dimethylphenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine has a molecular weight of 310.43 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3,4-dimethylphenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 135676107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).