N-[(E)-(1-cyclopropylbenzimidazol-2-yl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine

C21H19N5S — CID 171391994

IUPACN-[(E)-(1-cyclopropylbenzimidazol-2-yl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
SMILESCc1ccc(-c2csc(N/N=C/c3nc4ccccc4n3C3CC3)n2)cc1
InChIInChI=1S/C21H19N5S/c1-14-6-8-15(9-7-14)18-13-27-21(24-18)25-22-12-20-23-17-4-2-3-5-19(17)26(20)16-10-11-16/h2-9,12-13,16H,10-11H2,1H3,(H,24,25)/b22-12+
InChIKeyYPISMZBLTWCJMI-WSDLNYQXSA-N
MW373.49 g/mol
LogP5.25
Rot. Bonds5

About N-[(E)-(1-cyclopropylbenzimidazol-2-yl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine

N-[(E)-(1-cyclopropylbenzimidazol-2-yl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine (PubChem CID 171391994) has the molecular formula C21H19N5S and a molecular weight of 373.49 g/mol. Its IUPAC name is N-[(E)-(1-cyclopropylbenzimidazol-2-yl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-(1-cyclopropylbenzimidazol-2-yl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
PubChem CID171391994
Molecular FormulaC21H19N5S
Molecular Weight373.49 g/mol
Exact Mass373.14
IUPAC NameN-[(E)-(1-cyclopropylbenzimidazol-2-yl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
SMILESCc1ccc(-c2csc(N/N=C/c3nc4ccccc4n3C3CC3)n2)cc1
InChIInChI=1S/C21H19N5S/c1-14-6-8-15(9-7-14)18-13-27-21(24-18)25-22-12-20-23-17-4-2-3-5-19(17)26(20)16-10-11-16/h2-9,12-13,16H,10-11H2,1H3,(H,24,25)/b22-12+
InChIKeyYPISMZBLTWCJMI-WSDLNYQXSA-N
XLogP5.25
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.49
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(1-methylindol-3-yl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 110536077
N-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 110535093
4-(4-methylphenyl)-N-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazol-2-amine
CID 6308176
4-(4-fluorophenyl)-N-[(Z)-(4-methylphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 6004442
N-[(E)-1H-indol-3-ylmethylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 135719316
N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 42336469
N-[(E)-(1-methylindol-3-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 74220639
4-[2-[2-[(1-methylimidazol-2-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]benzonitrile
CID 169490567
4-(4-fluorophenyl)-N-[(Z)-(2-methylphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 42459700
N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 42336365
N-[(3-methoxyphenyl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 3138871
N-[(3-methylbenzimidazol-5-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579299

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-cyclopropylbenzimidazol-2-yl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[(E)-(1-cyclopropylbenzimidazol-2-yl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine (CID 171391994) is N-[(E)-(1-cyclopropylbenzimidazol-2-yl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(E)-(1-cyclopropylbenzimidazol-2-yl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[(E)-(1-cyclopropylbenzimidazol-2-yl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine is Cc1ccc(-c2csc(N/N=C/c3nc4ccccc4n3C3CC3)n2)cc1.
What is the InChIKey of N-[(E)-(1-cyclopropylbenzimidazol-2-yl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine?
The InChIKey is YPISMZBLTWCJMI-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H19N5S/c1-14-6-8-15(9-7-14)18-13-27-21(24-18)25-22-12-20-23-17-4-2-3-5-19(17)26(20)16-10-11-16/h2-9,12-13,16H,10-11H2,1H3,(H,24,25)/b22-12+.
What are the key properties of N-[(E)-(1-cyclopropylbenzimidazol-2-yl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine?
N-[(E)-(1-cyclopropylbenzimidazol-2-yl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine has a molecular weight of 373.49 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-cyclopropylbenzimidazol-2-yl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 171391994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).