N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-amine

C18H13Cl2N5S — CID 162660678

IUPACN-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-amine
SMILESCn1c(-c2csc(N/N=C\c3ccc(Cl)cc3Cl)n2)nc2ccccc21
InChIInChI=1S/C18H13Cl2N5S/c1-25-16-5-3-2-4-14(16)22-17(25)15-10-26-18(23-15)24-21-9-11-6-7-12(19)8-13(11)20/h2-10H,1H3,(H,23,24)/b21-9-
InChIKeyIHNURZMDRUOYKZ-NKVSQWTQSA-N
MW402.31 g/mol
LogP5.45
Rot. Bonds4

About N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-amine

N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-amine (PubChem CID 162660678) has the molecular formula C18H13Cl2N5S and a molecular weight of 402.31 g/mol. Its IUPAC name is N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-amine
PubChem CID162660678
Molecular FormulaC18H13Cl2N5S
Molecular Weight402.31 g/mol
Exact Mass401.03
IUPAC NameN-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-amine
SMILESCn1c(-c2csc(N/N=C\c3ccc(Cl)cc3Cl)n2)nc2ccccc21
InChIInChI=1S/C18H13Cl2N5S/c1-25-16-5-3-2-4-14(16)22-17(25)15-10-26-18(23-15)24-21-9-11-6-7-12(19)8-13(11)20/h2-10H,1H3,(H,23,24)/b21-9-
InChIKeyIHNURZMDRUOYKZ-NKVSQWTQSA-N
XLogP5.45
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.31
LogP ≤ 55.45
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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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-amine?
The IUPAC name of N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-amine (CID 162660678) is N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-amine is Cn1c(-c2csc(N/N=C\c3ccc(Cl)cc3Cl)n2)nc2ccccc21.
What is the InChIKey of N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-amine?
The InChIKey is IHNURZMDRUOYKZ-NKVSQWTQSA-N. The full InChI is InChI=1S/C18H13Cl2N5S/c1-25-16-5-3-2-4-14(16)22-17(25)15-10-26-18(23-15)24-21-9-11-6-7-12(19)8-13(11)20/h2-10H,1H3,(H,23,24)/b21-9-.
What are the key properties of N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-amine?
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-amine has a molecular weight of 402.31 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 162660678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).