N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-7-methoxy-1-benzofuran-2-carboxamide

C23H16N2O4S — CID 136510579

IUPACN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-7-methoxy-1-benzofuran-2-carboxamide
SMILESCOc1cccc2cc(C(=O)Nc3ccc(O)c(-c4nc5ccccc5s4)c3)oc12
InChIInChI=1S/C23H16N2O4S/c1-28-18-7-4-5-13-11-19(29-21(13)18)22(27)24-14-9-10-17(26)15(12-14)23-25-16-6-2-3-8-20(16)30-23/h2-12,26H,1H3,(H,24,27)
InChIKeyYTYWWBYSNZCEBA-UHFFFAOYSA-N
MW416.46 g/mol
LogP5.68
Rot. Bonds4

About N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-7-methoxy-1-benzofuran-2-carboxamide

N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-7-methoxy-1-benzofuran-2-carboxamide (PubChem CID 136510579) has the molecular formula C23H16N2O4S and a molecular weight of 416.46 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-7-methoxy-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-7-methoxy-1-benzofuran-2-carboxamide
PubChem CID136510579
Molecular FormulaC23H16N2O4S
Molecular Weight416.46 g/mol
Exact Mass416.08
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-7-methoxy-1-benzofuran-2-carboxamide
SMILESCOc1cccc2cc(C(=O)Nc3ccc(O)c(-c4nc5ccccc5s4)c3)oc12
InChIInChI=1S/C23H16N2O4S/c1-28-18-7-4-5-13-11-19(29-21(13)18)22(27)24-14-9-10-17(26)15(12-14)23-25-16-6-2-3-8-20(16)30-23/h2-12,26H,1H3,(H,24,27)
InChIKeyYTYWWBYSNZCEBA-UHFFFAOYSA-N
XLogP5.68
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.46
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3,4,5-trimethoxybenzamide
CID 1364682
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3,4-dimethoxybenzamide
CID 1363526
3-[(7-methoxy-1-benzofuran-2-carbonyl)amino]benzoic acid
CID 124688750
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-methylsulfanylbenzamide
CID 135732209
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-methoxybenzamide
CID 1104009
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-fluorobenzamide
CID 1103996
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-methylsulfanylbenzamide
CID 135732210
N-[(6S)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxy-1-benzofuran-2-carboxamide
CID 40888477
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-hydroxyacetamide
CID 136679112
7-methoxy-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-1-benzofuran-2-carboxamide
CID 100530050
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3,3-dimethylbutanamide
CID 136948201
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 2282153

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-7-methoxy-1-benzofuran-2-carboxamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-7-methoxy-1-benzofuran-2-carboxamide (CID 136510579) is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-7-methoxy-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-7-methoxy-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-7-methoxy-1-benzofuran-2-carboxamide is COc1cccc2cc(C(=O)Nc3ccc(O)c(-c4nc5ccccc5s4)c3)oc12.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-7-methoxy-1-benzofuran-2-carboxamide?
The InChIKey is YTYWWBYSNZCEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O4S/c1-28-18-7-4-5-13-11-19(29-21(13)18)22(27)24-14-9-10-17(26)15(12-14)23-25-16-6-2-3-8-20(16)30-23/h2-12,26H,1H3,(H,24,27).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-7-methoxy-1-benzofuran-2-carboxamide?
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-7-methoxy-1-benzofuran-2-carboxamide has a molecular weight of 416.46 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-7-methoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 136510579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).