N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide

C17H15N3O3S — CID 71788896

IUPACN-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(NCC1(O)CCOc2ccccc21)c1ccc2nsnc2c1
InChIInChI=1S/C17H15N3O3S/c21-16(11-5-6-13-14(9-11)20-24-19-13)18-10-17(22)7-8-23-15-4-2-1-3-12(15)17/h1-6,9,22H,7-8,10H2,(H,18,21)
InChIKeyWYIIECBZDGUJJO-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.09
Rot. Bonds3

About N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide

N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 71788896) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID71788896
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC NameN-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(NCC1(O)CCOc2ccccc21)c1ccc2nsnc2c1
InChIInChI=1S/C17H15N3O3S/c21-16(11-5-6-13-14(9-11)20-24-19-13)18-10-17(22)7-8-23-15-4-2-1-3-12(15)17/h1-6,9,22H,7-8,10H2,(H,18,21)
InChIKeyWYIIECBZDGUJJO-UHFFFAOYSA-N
XLogP2.09
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-phenoxyethyl)-2H-benzotriazole-5-carboxamide
CID 16312999
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 2738880
N-((1-(2-phenoxyacetyl)piperidin-4-yl)methyl)benzo[c][1,2,5]thiadiazole-5-carboxamide
CID 49688530
N-(2-(3-methoxyphenyl)-2-morpholinoethyl)benzo[c][1,2,5]thiadiazole-5-carboxamide
CID 49714728
N-(2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl)benzo[c][1,2,5]thiadiazole-5-carboxamide
CID 71782034
N-(4-(2-carbamoylphenoxy)but-2-yn-1-yl)benzo[c][1,2,5]thiadiazole-5-carboxamide
CID 71803290
1'-(2,1,3-Benzothiadiazole-5-carbonyl)-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one
CID 71805919
N-(2-methoxy-2-(3-methoxyphenyl)ethyl)benzo[c][1,2,5]thiadiazole-5-carboxamide
CID 73168514
N-(3-(furan-2-yl)-2-hydroxy-2-methylpropyl)benzo[c][1,2,5]thiadiazole-5-carboxamide
CID 76146086
N-(2-(benzofuran-2-yl)-2-hydroxypropyl)benzo[c][1,2,5]thiadiazole-5-carboxamide
CID 86267105
N-[(R)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 97042469
N-[(S)-3-(1-benzofuran-2-yl)-3-hydroxypropyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 97414284

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide (CID 71788896) is N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide is O=C(NCC1(O)CCOc2ccccc21)c1ccc2nsnc2c1.
What is the InChIKey of N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is WYIIECBZDGUJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c21-16(11-5-6-13-14(9-11)20-24-19-13)18-10-17(22)7-8-23-15-4-2-1-3-12(15)17/h1-6,9,22H,7-8,10H2,(H,18,21).
What are the key properties of N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide?
N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 341.39 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 71788896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).