4-(4-chlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine

C18H16ClN3O2S — CID 5344012

IUPAC4-(4-chlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
SMILESCOc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc1OC
InChIInChI=1S/C18H16ClN3O2S/c1-23-16-8-3-12(9-17(16)24-2)10-20-22-18-21-15(11-25-18)13-4-6-14(19)7-5-13/h3-11H,1-2H3,(H,21,22)/b20-10+
InChIKeyNBFCOQPCJZJWQI-KEBDBYFISA-N
MW373.87 g/mol
LogP4.93
Rot. Bonds6

About 4-(4-chlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine

4-(4-chlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine (PubChem CID 5344012) has the molecular formula C18H16ClN3O2S and a molecular weight of 373.87 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
PubChem CID5344012
Molecular FormulaC18H16ClN3O2S
Molecular Weight373.87 g/mol
Exact Mass373.07
IUPAC Name4-(4-chlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
SMILESCOc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc1OC
InChIInChI=1S/C18H16ClN3O2S/c1-23-16-8-3-12(9-17(16)24-2)10-20-22-18-21-15(11-25-18)13-4-6-14(19)7-5-13/h3-11H,1-2H3,(H,21,22)/b20-10+
InChIKeyNBFCOQPCJZJWQI-KEBDBYFISA-N
XLogP4.93
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 54.93
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 4-(4-chlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
The IUPAC name of 4-(4-chlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine (CID 5344012) is 4-(4-chlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(4-chlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine is COc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc1OC.
What is the InChIKey of 4-(4-chlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
The InChIKey is NBFCOQPCJZJWQI-KEBDBYFISA-N. The full InChI is InChI=1S/C18H16ClN3O2S/c1-23-16-8-3-12(9-17(16)24-2)10-20-22-18-21-15(11-25-18)13-4-6-14(19)7-5-13/h3-11H,1-2H3,(H,21,22)/b20-10+.
What are the key properties of 4-(4-chlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
4-(4-chlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine has a molecular weight of 373.87 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 5344012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).