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

C22H22N4O2S — CID 110532079

IUPAC4-(3,4-dimethoxyphenyl)-N-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-1,3-thiazol-2-amine
SMILESCOc1ccc(-c2csc(N/N=C\c3c(C)n(C)c4ccccc34)n2)cc1OC
InChIInChI=1S/C22H22N4O2S/c1-14-17(16-7-5-6-8-19(16)26(14)2)12-23-25-22-24-18(13-29-22)15-9-10-20(27-3)21(11-15)28-4/h5-13H,1-4H3,(H,24,25)/b23-12-
InChIKeyLJYZVGPHAIEIKL-FMCGGJTJSA-N
MW406.51 g/mol
LogP5.07
Rot. Bonds6

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

4-(3,4-dimethoxyphenyl)-N-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-1,3-thiazol-2-amine (PubChem CID 110532079) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-N-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-N-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-1,3-thiazol-2-amine
PubChem CID110532079
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name4-(3,4-dimethoxyphenyl)-N-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-1,3-thiazol-2-amine
SMILESCOc1ccc(-c2csc(N/N=C\c3c(C)n(C)c4ccccc34)n2)cc1OC
InChIInChI=1S/C22H22N4O2S/c1-14-17(16-7-5-6-8-19(16)26(14)2)12-23-25-22-24-18(13-29-22)15-9-10-20(27-3)21(11-15)28-4/h5-13H,1-4H3,(H,24,25)/b23-12-
InChIKeyLJYZVGPHAIEIKL-FMCGGJTJSA-N
XLogP5.07
TPSA60.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_thiophene_A(11)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 110535093
N-[(Z)-(2-bromophenyl)methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine
CID 110531376
N-[(4-bromophenyl)methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine
CID 75195114
N-[[2-(3,4-dimethoxyphenyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168576815
N-(anthracen-9-ylmethylideneamino)-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 3345194
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine
CID 110532002
N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-4-methoxyaniline
CID 110509075
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 6308548
N-[(6-bromo-2,3-dimethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168576749
2-chloro-4-[(Z)-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 136781777
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine
CID 110531834
N-[(Z)-(1-methylindol-3-yl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 110536077

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-N-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-1,3-thiazol-2-amine?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-N-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-1,3-thiazol-2-amine (CID 110532079) is 4-(3,4-dimethoxyphenyl)-N-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-N-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-N-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-1,3-thiazol-2-amine is COc1ccc(-c2csc(N/N=C\c3c(C)n(C)c4ccccc34)n2)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-N-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-1,3-thiazol-2-amine?
The InChIKey is LJYZVGPHAIEIKL-FMCGGJTJSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-14-17(16-7-5-6-8-19(16)26(14)2)12-23-25-22-24-18(13-29-22)15-9-10-20(27-3)21(11-15)28-4/h5-13H,1-4H3,(H,24,25)/b23-12-.
What are the key properties of 4-(3,4-dimethoxyphenyl)-N-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-1,3-thiazol-2-amine?
4-(3,4-dimethoxyphenyl)-N-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-1,3-thiazol-2-amine has a molecular weight of 406.51 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-N-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 110532079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).