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

C20H19N5O2S — CID 162644666

IUPACN-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-amine
SMILESCOc1ccc(/C=N\Nc2nc(-c3nc4ccccc4n3C)cs2)cc1OC
InChIInChI=1S/C20H19N5O2S/c1-25-16-7-5-4-6-14(16)22-19(25)15-12-28-20(23-15)24-21-11-13-8-9-17(26-2)18(10-13)27-3/h4-12H,1-3H3,(H,23,24)/b21-11-
InChIKeyQGTZVPJSLUGONA-NHDPSOOVSA-N
MW393.47 g/mol
LogP4.16
Rot. Bonds6

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

N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-amine (PubChem CID 162644666) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-amine
PubChem CID162644666
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC NameN-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-amine
SMILESCOc1ccc(/C=N\Nc2nc(-c3nc4ccccc4n3C)cs2)cc1OC
InChIInChI=1S/C20H19N5O2S/c1-25-16-7-5-4-6-14(16)22-19(25)15-12-28-20(23-15)24-21-11-13-8-9-17(26-2)18(10-13)27-3/h4-12H,1-3H3,(H,23,24)/b21-11-
InChIKeyQGTZVPJSLUGONA-NHDPSOOVSA-N
XLogP4.16
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-(3,4-dimethoxyphenyl)methylideneamino]-4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-amine?
The IUPAC name of N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-amine (CID 162644666) is N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-amine is COc1ccc(/C=N\Nc2nc(-c3nc4ccccc4n3C)cs2)cc1OC.
What is the InChIKey of N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-amine?
The InChIKey is QGTZVPJSLUGONA-NHDPSOOVSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-25-16-7-5-4-6-14(16)22-19(25)15-12-28-20(23-15)24-21-11-13-8-9-17(26-2)18(10-13)27-3/h4-12H,1-3H3,(H,23,24)/b21-11-.
What are the key properties of N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-amine?
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-amine has a molecular weight of 393.47 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 162644666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).