4-(furan-2-yl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepine

C19H14N2O3S — CID 21176525

IUPAC4-(furan-2-yl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepine
SMILESO=[N+]([O-])c1ccc(C2CC(c3ccco3)=Nc3ccccc3S2)cc1
InChIInChI=1S/C19H14N2O3S/c22-21(23)14-9-7-13(8-10-14)19-12-16(17-5-3-11-24-17)20-15-4-1-2-6-18(15)25-19/h1-11,19H,12H2
InChIKeyQHRCZGQDROTWOC-UHFFFAOYSA-N
MW350.40 g/mol
LogP5.55
Rot. Bonds3

About 4-(furan-2-yl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepine

4-(furan-2-yl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepine (PubChem CID 21176525) has the molecular formula C19H14N2O3S and a molecular weight of 350.40 g/mol. Its IUPAC name is 4-(furan-2-yl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name4-(furan-2-yl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepine
PubChem CID21176525
Molecular FormulaC19H14N2O3S
Molecular Weight350.40 g/mol
Exact Mass350.07
IUPAC Name4-(furan-2-yl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepine
SMILESO=[N+]([O-])c1ccc(C2CC(c3ccco3)=Nc3ccccc3S2)cc1
InChIInChI=1S/C19H14N2O3S/c22-21(23)14-9-7-13(8-10-14)19-12-16(17-5-3-11-24-17)20-15-4-1-2-6-18(15)25-19/h1-11,19H,12H2
InChIKeyQHRCZGQDROTWOC-UHFFFAOYSA-N
XLogP5.55
TPSA68.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.40
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-Fluorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine
CID 3568217
2-(2-Fluorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine
CID 3613097
2-(Furan-2-yl)-4-(4-phenylphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 4066307
4-(2-Furyl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 3728575
2-(4-Chlorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine
CID 3122784
4-(Furan-2-yl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine
CID 102402242
2-(4-Bromophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine
CID 137637093
4-(1-Benzofuran-2-yl)-2-(2-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 145962904
4-(Furan-2-yl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 4166863
2-(2-Fluorophenyl)-4-(5-nitro-1-benzofuran-2-yl)-2,3-dihydro-1,5-benzothiazepine
CID 145962640
4-(5-Nitro-1-benzofuran-2-yl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine
CID 145963343
2-(2-chlorophenyl)-4-(2-furyl)-2H,3H-benzo[b]1,4-thiazepine
CID 3341519

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepine?
The IUPAC name of 4-(furan-2-yl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepine (CID 21176525) is 4-(furan-2-yl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepine.
What is the SMILES notation for 4-(furan-2-yl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepine?
The canonical SMILES for 4-(furan-2-yl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepine is O=[N+]([O-])c1ccc(C2CC(c3ccco3)=Nc3ccccc3S2)cc1.
What is the InChIKey of 4-(furan-2-yl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepine?
The InChIKey is QHRCZGQDROTWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3S/c22-21(23)14-9-7-13(8-10-14)19-12-16(17-5-3-11-24-17)20-15-4-1-2-6-18(15)25-19/h1-11,19H,12H2.
What are the key properties of 4-(furan-2-yl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepine?
4-(furan-2-yl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepine has a molecular weight of 350.40 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 21176525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).