N-(1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide

C11H8N2O3S — CID 669593

IUPACN-(1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1nccs1)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H8N2O3S/c14-10(13-11-12-3-4-17-11)7-1-2-8-9(5-7)16-6-15-8/h1-5H,6H2,(H,12,13,14)
InChIKeyVYIAGACEPAYPHN-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.12
Rot. Bonds2

About N-(1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide

N-(1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 669593) has the molecular formula C11H8N2O3S and a molecular weight of 248.26 g/mol. Its IUPAC name is N-(1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID669593
Molecular FormulaC11H8N2O3S
Molecular Weight248.26 g/mol
Exact Mass248.03
IUPAC NameN-(1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1nccs1)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H8N2O3S/c14-10(13-11-12-3-4-17-11)7-1-2-8-9(5-7)16-6-15-8/h1-5H,6H2,(H,12,13,14)
InChIKeyVYIAGACEPAYPHN-UHFFFAOYSA-N
XLogP2.12
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide (CID 669593) is N-(1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide is O=C(Nc1nccs1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is VYIAGACEPAYPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3S/c14-10(13-11-12-3-4-17-11)7-1-2-8-9(5-7)16-6-15-8/h1-5H,6H2,(H,12,13,14).
What are the key properties of N-(1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
N-(1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 248.26 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 669593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).