N-[(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine

C20H20ClN3O2S — CID 168578842

IUPACN-[(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESCCCOc1c(Cl)cc(C=NNc2nc(-c3ccccc3)cs2)cc1OC
InChIInChI=1S/C20H20ClN3O2S/c1-3-9-26-19-16(21)10-14(11-18(19)25-2)12-22-24-20-23-17(13-27-20)15-7-5-4-6-8-15/h4-8,10-13H,3,9H2,1-2H3,(H,23,24)
InChIKeyMYANVQYGPVCWIM-UHFFFAOYSA-N
MW401.92 g/mol
LogP5.71
Rot. Bonds8

About N-[(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine

N-[(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 168578842) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is N-[(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
PubChem CID168578842
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC NameN-[(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESCCCOc1c(Cl)cc(C=NNc2nc(-c3ccccc3)cs2)cc1OC
InChIInChI=1S/C20H20ClN3O2S/c1-3-9-26-19-16(21)10-14(11-18(19)25-2)12-22-24-20-23-17(13-27-20)15-7-5-4-6-8-15/h4-8,10-13H,3,9H2,1-2H3,(H,23,24)
InChIKeyMYANVQYGPVCWIM-UHFFFAOYSA-N
XLogP5.71
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.92
LogP ≤ 55.71
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-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578469
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578846
4-(4-chlorophenyl)-N-[(Z)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110530317
N-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine
CID 110530041
N-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine
CID 110531994
N-[(4-chloro-3-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578178
N-[(3-methoxy-2-propoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577257
N-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine
CID 110531201
2-N-[(4-butoxy-3-chloro-5-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627026
N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 110532534
3-methoxy-5-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzene-1,2-diol
CID 135571881
N-[(Z)-(3,5-dimethoxy-4-propoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 110536776

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of N-[(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine (CID 168578842) is N-[(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine is CCCOc1c(Cl)cc(C=NNc2nc(-c3ccccc3)cs2)cc1OC.
What is the InChIKey of N-[(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is MYANVQYGPVCWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-3-9-26-19-16(21)10-14(11-18(19)25-2)12-22-24-20-23-17(13-27-20)15-7-5-4-6-8-15/h4-8,10-13H,3,9H2,1-2H3,(H,23,24).
What are the key properties of N-[(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
N-[(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 401.92 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168578842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).