N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)furan-2-carboxamide

C17H14N2O3S — CID 653956

IUPACN-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)furan-2-carboxamide
SMILESCOc1ccc2c(c1)-c1nc(NC(=O)c3ccco3)sc1CC2
InChIInChI=1S/C17H14N2O3S/c1-21-11-6-4-10-5-7-14-15(12(10)9-11)18-17(23-14)19-16(20)13-3-2-8-22-13/h2-4,6,8-9H,5,7H2,1H3,(H,18,19,20)
InChIKeyUMLVPVRYFVTURI-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.76
Rot. Bonds3

About N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)furan-2-carboxamide

N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)furan-2-carboxamide (PubChem CID 653956) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)furan-2-carboxamide.

Molecular Properties

Compound NameN-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)furan-2-carboxamide
PubChem CID653956
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC NameN-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)furan-2-carboxamide
SMILESCOc1ccc2c(c1)-c1nc(NC(=O)c3ccco3)sc1CC2
InChIInChI=1S/C17H14N2O3S/c1-21-11-6-4-10-5-7-14-15(12(10)9-11)18-17(23-14)19-16(20)13-3-2-8-22-13/h2-4,6,8-9H,5,7H2,1H3,(H,18,19,20)
InChIKeyUMLVPVRYFVTURI-UHFFFAOYSA-N
XLogP3.76
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)furan-2-carboxamide?
The IUPAC name of N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)furan-2-carboxamide (CID 653956) is N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)furan-2-carboxamide.
What is the SMILES notation for N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)furan-2-carboxamide?
The canonical SMILES for N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)furan-2-carboxamide is COc1ccc2c(c1)-c1nc(NC(=O)c3ccco3)sc1CC2.
What is the InChIKey of N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)furan-2-carboxamide?
The InChIKey is UMLVPVRYFVTURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-21-11-6-4-10-5-7-14-15(12(10)9-11)18-17(23-14)19-16(20)13-3-2-8-22-13/h2-4,6,8-9H,5,7H2,1H3,(H,18,19,20).
What are the key properties of N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)furan-2-carboxamide?
N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)furan-2-carboxamide has a molecular weight of 326.38 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)furan-2-carboxamide is sourced from PubChem (CID 653956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).