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

C12H10BrN3O2S — CID 168619527

IUPACN-[(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCc1csc(NN=Cc2cc(Br)c3c(c2)OCO3)n1
InChIInChI=1S/C12H10BrN3O2S/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)
InChIKeyHSWLYRKANAQUDO-UHFFFAOYSA-N
MW340.20 g/mol
LogP3.39
Rot. Bonds3

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

N-[(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methyl-1,3-thiazol-2-amine (PubChem CID 168619527) has the molecular formula C12H10BrN3O2S and a molecular weight of 340.20 g/mol. Its IUPAC name is N-[(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
PubChem CID168619527
Molecular FormulaC12H10BrN3O2S
Molecular Weight340.20 g/mol
Exact Mass338.97
IUPAC NameN-[(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCc1csc(NN=Cc2cc(Br)c3c(c2)OCO3)n1
InChIInChI=1S/C12H10BrN3O2S/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)
InChIKeyHSWLYRKANAQUDO-UHFFFAOYSA-N
XLogP3.39
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 53.39
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-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617902
N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methylaniline
CID 9059267
2-bromo-4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 136822257
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylideneamino)-4-methyl-1,3-thiazol-2-amine
CID 168618421
[2,6-dibromo-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate
CID 168618658
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
4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzene-1,2-diol
CID 4642843
4-methyl-N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylideneamino]-1,3-thiazol-2-amine
CID 168618200
N-[(2-bromo-4-fluoro-5-methylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618021
N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2,4-difluoroaniline
CID 9058269
2-N-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626698

Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methyl-1,3-thiazol-2-amine (CID 168619527) is N-[(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methyl-1,3-thiazol-2-amine is Cc1csc(NN=Cc2cc(Br)c3c(c2)OCO3)n1.
What is the InChIKey of N-[(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is HSWLYRKANAQUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O2S/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-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
N-[(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 340.20 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168619527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).