N-[[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]methylideneamino]-4-methyl-1,3-thiazol-2-amine

C19H17N3O3S — CID 168619399

IUPACN-[[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCOc1ccc(-c2cc3c(cc2C=NNc2nc(C)cs2)OCO3)cc1
InChIInChI=1S/C19H17N3O3S/c1-12-10-26-19(21-12)22-20-9-14-7-17-18(25-11-24-17)8-16(14)13-3-5-15(23-2)6-4-13/h3-10H,11H2,1-2H3,(H,21,22)
InChIKeyJBRNEPPGDSQRJD-UHFFFAOYSA-N
MW367.43 g/mol
LogP4.30
Rot. Bonds5

About N-[[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]methylideneamino]-4-methyl-1,3-thiazol-2-amine

N-[[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]methylideneamino]-4-methyl-1,3-thiazol-2-amine (PubChem CID 168619399) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is N-[[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]methylideneamino]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
PubChem CID168619399
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC NameN-[[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCOc1ccc(-c2cc3c(cc2C=NNc2nc(C)cs2)OCO3)cc1
InChIInChI=1S/C19H17N3O3S/c1-12-10-26-19(21-12)22-20-9-14-7-17-18(25-11-24-17)8-16(14)13-3-5-15(23-2)6-4-13/h3-10H,11H2,1-2H3,(H,21,22)
InChIKeyJBRNEPPGDSQRJD-UHFFFAOYSA-N
XLogP4.30
TPSA64.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-methyl-N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylideneamino]-1,3-thiazol-2-amine
CID 168618200
N-[[3-(4-methoxyphenyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617631
5-methoxy-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid
CID 168617724
4-methyl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 74170458
2-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]-4-methoxyphenol
CID 71568843
N-[[2-[[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619088
N-[(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619527
N-[[2-(3,4-dimethylphenoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619104
N-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617902
N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168616851
4-methyl-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 168616831
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylideneamino)-4-methyl-1,3-thiazol-2-amine
CID 168618421

Frequently Asked Questions

What is the IUPAC name of N-[[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-[[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]methylideneamino]-4-methyl-1,3-thiazol-2-amine (CID 168619399) is N-[[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]methylideneamino]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]methylideneamino]-4-methyl-1,3-thiazol-2-amine is COc1ccc(-c2cc3c(cc2C=NNc2nc(C)cs2)OCO3)cc1.
What is the InChIKey of N-[[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is JBRNEPPGDSQRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-12-10-26-19(21-12)22-20-9-14-7-17-18(25-11-24-17)8-16(14)13-3-5-15(23-2)6-4-13/h3-10H,11H2,1-2H3,(H,21,22).
What are the key properties of N-[[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
N-[[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]methylideneamino]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 367.43 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]methylideneamino]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168619399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).