N-[4-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzodioxole-4-carboxamide

C21H14N2O3S — CID 55966907

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzodioxole-4-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1cccc2c1OCO2
InChIInChI=1S/C21H14N2O3S/c24-20(15-4-3-6-17-19(15)26-12-25-17)22-14-10-8-13(9-11-14)21-23-16-5-1-2-7-18(16)27-21/h1-11H,12H2,(H,22,24)
InChIKeyFXABNTJRJHSJFO-UHFFFAOYSA-N
MW374.42 g/mol
LogP4.94
Rot. Bonds3

About N-[4-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzodioxole-4-carboxamide

N-[4-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzodioxole-4-carboxamide (PubChem CID 55966907) has the molecular formula C21H14N2O3S and a molecular weight of 374.42 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzodioxole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzodioxole-4-carboxamide
PubChem CID55966907
Molecular FormulaC21H14N2O3S
Molecular Weight374.42 g/mol
Exact Mass374.07
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzodioxole-4-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1cccc2c1OCO2
InChIInChI=1S/C21H14N2O3S/c24-20(15-4-3-6-17-19(15)26-12-25-17)22-14-10-8-13(9-11-14)21-23-16-5-1-2-7-18(16)27-21/h1-11H,12H2,(H,22,24)
InChIKeyFXABNTJRJHSJFO-UHFFFAOYSA-N
XLogP4.94
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromophenyl)-1,3-benzodioxole-4-carboxamide
CID 110699494
N-[4-(1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide
CID 960347
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,4-difluorobenzamide
CID 26173797
N-[6-(1,3-benzodioxole-4-carbonylamino)anthracen-2-yl]-1,3-benzodioxole-4-carboxamide
CID 101095834
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-5-iodobenzamide
CID 2277461
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-iodobenzamide
CID 2266955
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide
CID 780722
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(dimethylamino)benzamide
CID 23996486
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methylpyrazole-3-carboxamide
CID 25284529
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-chlorobenzamide
CID 2268428
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 25040510
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide
CID 168524270

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzodioxole-4-carboxamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzodioxole-4-carboxamide (CID 55966907) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzodioxole-4-carboxamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzodioxole-4-carboxamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzodioxole-4-carboxamide is O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1cccc2c1OCO2.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzodioxole-4-carboxamide?
The InChIKey is FXABNTJRJHSJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O3S/c24-20(15-4-3-6-17-19(15)26-12-25-17)22-14-10-8-13(9-11-14)21-23-16-5-1-2-7-18(16)27-21/h1-11H,12H2,(H,22,24).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzodioxole-4-carboxamide?
N-[4-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzodioxole-4-carboxamide has a molecular weight of 374.42 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 55966907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).