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

C18H14N6O2S — CID 162653712

IUPAC4-(1-methylbenzimidazol-2-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-amine
SMILESCn1c(-c2csc(N/N=C\c3ccc([N+](=O)[O-])cc3)n2)nc2ccccc21
InChIInChI=1S/C18H14N6O2S/c1-23-16-5-3-2-4-14(16)20-17(23)15-11-27-18(21-15)22-19-10-12-6-8-13(9-7-12)24(25)26/h2-11H,1H3,(H,21,22)/b19-10-
InChIKeyKWTLAXCJVSMSCW-GRSHGNNSSA-N
MW378.42 g/mol
LogP4.05
Rot. Bonds5

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

4-(1-methylbenzimidazol-2-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-amine (PubChem CID 162653712) has the molecular formula C18H14N6O2S and a molecular weight of 378.42 g/mol. Its IUPAC name is 4-(1-methylbenzimidazol-2-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(1-methylbenzimidazol-2-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-amine
PubChem CID162653712
Molecular FormulaC18H14N6O2S
Molecular Weight378.42 g/mol
Exact Mass378.09
IUPAC Name4-(1-methylbenzimidazol-2-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-amine
SMILESCn1c(-c2csc(N/N=C\c3ccc([N+](=O)[O-])cc3)n2)nc2ccccc21
InChIInChI=1S/C18H14N6O2S/c1-23-16-5-3-2-4-14(16)20-17(23)15-11-27-18(21-15)22-19-10-12-6-8-13(9-7-12)24(25)26/h2-11H,1H3,(H,21,22)/b19-10-
InChIKeyKWTLAXCJVSMSCW-GRSHGNNSSA-N
XLogP4.05
TPSA98.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 4-(1-methylbenzimidazol-2-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-amine?
The IUPAC name of 4-(1-methylbenzimidazol-2-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-amine (CID 162653712) is 4-(1-methylbenzimidazol-2-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(1-methylbenzimidazol-2-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(1-methylbenzimidazol-2-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-amine is Cn1c(-c2csc(N/N=C\c3ccc([N+](=O)[O-])cc3)n2)nc2ccccc21.
What is the InChIKey of 4-(1-methylbenzimidazol-2-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-amine?
The InChIKey is KWTLAXCJVSMSCW-GRSHGNNSSA-N. The full InChI is InChI=1S/C18H14N6O2S/c1-23-16-5-3-2-4-14(16)20-17(23)15-11-27-18(21-15)22-19-10-12-6-8-13(9-7-12)24(25)26/h2-11H,1H3,(H,21,22)/b19-10-.
What are the key properties of 4-(1-methylbenzimidazol-2-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-amine?
4-(1-methylbenzimidazol-2-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-amine has a molecular weight of 378.42 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylbenzimidazol-2-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 162653712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).