N-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4-methyl-1,3-thiazol-2-amine

C12H10ClN3O2S — CID 168617902

IUPACN-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCc1csc(NN=Cc2cc(Cl)c3c(c2)OCO3)n1
InChIInChI=1S/C12H10ClN3O2S/c1-7-5-19-12(15-7)16-14-4-8-2-9(13)11-10(3-8)17-6-18-11/h2-5H,6H2,1H3,(H,15,16)
InChIKeyMYXDMLRABQAWRH-UHFFFAOYSA-N
MW295.75 g/mol
LogP3.28
Rot. Bonds3

About N-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4-methyl-1,3-thiazol-2-amine

N-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4-methyl-1,3-thiazol-2-amine (PubChem CID 168617902) has the molecular formula C12H10ClN3O2S and a molecular weight of 295.75 g/mol. Its IUPAC name is N-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
PubChem CID168617902
Molecular FormulaC12H10ClN3O2S
Molecular Weight295.75 g/mol
Exact Mass295.02
IUPAC NameN-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCc1csc(NN=Cc2cc(Cl)c3c(c2)OCO3)n1
InChIInChI=1S/C12H10ClN3O2S/c1-7-5-19-12(15-7)16-14-4-8-2-9(13)11-10(3-8)17-6-18-11/h2-5H,6H2,1H3,(H,15,16)
InChIKeyMYXDMLRABQAWRH-UHFFFAOYSA-N
XLogP3.28
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 53.28
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-[(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619527
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylideneamino)-4-methyl-1,3-thiazol-2-amine
CID 168618421
N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4-fluoroaniline
CID 9143088
N-[(4-fluoro-3,5-dimethylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618351
4-methyl-N-[(E)-pyridin-4-ylmethylideneamino]-1,3-thiazol-2-amine;hydrochloride
CID 54602728
N-[[4-(2-chlorophenyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617180
N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 110538141
4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzene-1,2-diol
CID 4642843
N-[[4-(4-chlorophenoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617133
4-methyl-N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylideneamino]-1,3-thiazol-2-amine
CID 168618200
N-[[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619399
N-[[4-(2-chlorophenyl)sulfanylphenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618079

Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4-methyl-1,3-thiazol-2-amine (CID 168617902) is N-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4-methyl-1,3-thiazol-2-amine is Cc1csc(NN=Cc2cc(Cl)c3c(c2)OCO3)n1.
What is the InChIKey of N-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is MYXDMLRABQAWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2S/c1-7-5-19-12(15-7)16-14-4-8-2-9(13)11-10(3-8)17-6-18-11/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of N-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
N-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 295.75 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168617902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).