N-(1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide;hydrochloride

C15H11ClN2O3S — CID 12004709

IUPACN-(1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide;hydrochloride
SMILESCl.O=C(Nc1nc2ccccc2s1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H10N2O3S.ClH/c18-14(9-5-6-11-12(7-9)20-8-19-11)17-15-16-10-3-1-2-4-13(10)21-15;/h1-7H,8H2,(H,16,17,18);1H
InChIKeyGPQGVTLBJKGBFE-UHFFFAOYSA-N
MW334.78 g/mol
LogP3.70
Rot. Bonds2

About N-(1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide;hydrochloride

N-(1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide;hydrochloride (PubChem CID 12004709) has the molecular formula C15H11ClN2O3S and a molecular weight of 334.78 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide;hydrochloride
PubChem CID12004709
Molecular FormulaC15H11ClN2O3S
Molecular Weight334.78 g/mol
Exact Mass334.02
IUPAC NameN-(1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide;hydrochloride
SMILESCl.O=C(Nc1nc2ccccc2s1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H10N2O3S.ClH/c18-14(9-5-6-11-12(7-9)20-8-19-11)17-15-16-10-3-1-2-4-13(10)21-15;/h1-7H,8H2,(H,16,17,18);1H
InChIKeyGPQGVTLBJKGBFE-UHFFFAOYSA-N
XLogP3.70
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-Benzothiazol-2-YL)-4-methoxybenzamide
CID 675912
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
N-(4-methyl-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 673339
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 803577
N-(1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 669445
N-(1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 708625
2-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 748071
4-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 750191
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-methoxybenzamide
CID 7189882
N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 718830
[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-piperidin-1-yl-1,3-benzothiazol-6-yl)methanone
CID 5308023
N-(1,3-benzothiazol-2-yl)-3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzamide
CID 145965101

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide;hydrochloride?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide;hydrochloride (CID 12004709) is N-(1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide;hydrochloride?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide;hydrochloride is Cl.O=C(Nc1nc2ccccc2s1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide;hydrochloride?
The InChIKey is GPQGVTLBJKGBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O3S.ClH/c18-14(9-5-6-11-12(7-9)20-8-19-11)17-15-16-10-3-1-2-4-13(10)21-15;/h1-7H,8H2,(H,16,17,18);1H.
What are the key properties of N-(1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide;hydrochloride?
N-(1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide;hydrochloride has a molecular weight of 334.78 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide;hydrochloride is sourced from PubChem (CID 12004709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).