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

C12H11ClN2O2S — CID 43685912

IUPAC6-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxol-5-amine
SMILESCc1nc(CNc2cc3c(cc2Cl)OCO3)cs1
InChIInChI=1S/C12H11ClN2O2S/c1-7-15-8(5-18-7)4-14-10-3-12-11(2-9(10)13)16-6-17-12/h2-3,5,14H,4,6H2,1H3
InChIKeyPUVKRXXSXWWFHJ-UHFFFAOYSA-N
MW282.75 g/mol
LogP3.45
Rot. Bonds3

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

6-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxol-5-amine (PubChem CID 43685912) has the molecular formula C12H11ClN2O2S and a molecular weight of 282.75 g/mol. Its IUPAC name is 6-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name6-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxol-5-amine
PubChem CID43685912
Molecular FormulaC12H11ClN2O2S
Molecular Weight282.75 g/mol
Exact Mass282.02
IUPAC Name6-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxol-5-amine
SMILESCc1nc(CNc2cc3c(cc2Cl)OCO3)cs1
InChIInChI=1S/C12H11ClN2O2S/c1-7-15-8(5-18-7)4-14-10-3-12-11(2-9(10)13)16-6-17-12/h2-3,5,14H,4,6H2,1H3
InChIKeyPUVKRXXSXWWFHJ-UHFFFAOYSA-N
XLogP3.45
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 43091215
6-chloro-N-[(1-methyltriazol-4-yl)methyl]-1,3-benzodioxol-5-amine
CID 62756856
6-chloro-N-[(3-methylthiophen-2-yl)methyl]-1,3-benzodioxol-5-amine
CID 43685815
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106537932
4-chloro-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
CID 115468699
6-chloro-N-[(2,5-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 63429722
2-chloro-1-N,1-N-dimethyl-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-diamine
CID 54865262
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 47044607
3,5-dichloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 28780943
6-chloro-N-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine
CID 43685814
6-chloro-N-prop-2-ynyl-1,3-benzodioxol-5-amine
CID 63953885
2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
CID 61281093

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxol-5-amine?
The IUPAC name of 6-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxol-5-amine (CID 43685912) is 6-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for 6-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for 6-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxol-5-amine is Cc1nc(CNc2cc3c(cc2Cl)OCO3)cs1.
What is the InChIKey of 6-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxol-5-amine?
The InChIKey is PUVKRXXSXWWFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2S/c1-7-15-8(5-18-7)4-14-10-3-12-11(2-9(10)13)16-6-17-12/h2-3,5,14H,4,6H2,1H3.
What are the key properties of 6-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxol-5-amine?
6-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxol-5-amine has a molecular weight of 282.75 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 43685912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).