(7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methanamine

C11H9ClN2O2S — CID 61332839

IUPAC(7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methanamine
SMILESNC(c1cc(Cl)c2c(c1)OCO2)c1nccs1
InChIInChI=1S/C11H9ClN2O2S/c12-7-3-6(4-8-10(7)16-5-15-8)9(13)11-14-1-2-17-11/h1-4,9H,5,13H2
InChIKeyOUWGIPQWVONUKC-UHFFFAOYSA-N
MW268.72 g/mol
LogP2.57
Rot. Bonds2

About (7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methanamine

(7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methanamine (PubChem CID 61332839) has the molecular formula C11H9ClN2O2S and a molecular weight of 268.72 g/mol. Its IUPAC name is (7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methanamine.

Molecular Properties

Compound Name(7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methanamine
PubChem CID61332839
Molecular FormulaC11H9ClN2O2S
Molecular Weight268.72 g/mol
Exact Mass268.01
IUPAC Name(7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methanamine
SMILESNC(c1cc(Cl)c2c(c1)OCO2)c1nccs1
InChIInChI=1S/C11H9ClN2O2S/c12-7-3-6(4-8-10(7)16-5-15-8)9(13)11-14-1-2-17-11/h1-4,9H,5,13H2
InChIKeyOUWGIPQWVONUKC-UHFFFAOYSA-N
XLogP2.57
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1,3-thiazol-2-yl)methanamine
CID 61332442
N-[(7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methyl]propan-2-amine
CID 61335976
(4-tert-butyl-1,3-thiazol-2-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanamine
CID 61330890
(3-chloro-4-methylphenyl)-(1,3-thiazol-2-yl)methanamine
CID 106818042
(2S)-2-amino-2-(7-chloro-1,3-benzodioxol-5-yl)ethanol
CID 93471728
4-chloro-6-propan-2-yl-1,3-benzodioxole
CID 58332059
N-[(7-bromo-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methyl]propan-2-amine
CID 61335781
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-1,3-thiazol-2-yl)methanamine
CID 43558956
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4-methyl-1,3-thiazol-2-yl)methanamine
CID 61330663
1,3-thiazol-2-yl-(3,4,5-trifluorophenyl)methanamine
CID 63077873
(7-chloro-1,3-benzodioxol-5-yl)-(5-propyl-1,2,4-oxadiazol-3-yl)methanamine
CID 43559561
6-chloro-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzodioxol-5-amine
CID 64993019

Frequently Asked Questions

What is the IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methanamine?
The IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methanamine (CID 61332839) is (7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methanamine.
What is the SMILES notation for (7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methanamine?
The canonical SMILES for (7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methanamine is NC(c1cc(Cl)c2c(c1)OCO2)c1nccs1.
What is the InChIKey of (7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methanamine?
The InChIKey is OUWGIPQWVONUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2S/c12-7-3-6(4-8-10(7)16-5-15-8)9(13)11-14-1-2-17-11/h1-4,9H,5,13H2.
What are the key properties of (7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methanamine?
(7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methanamine has a molecular weight of 268.72 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methanamine is sourced from PubChem (CID 61332839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).