N-[(2,4-dihydroxyphenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C27H19FN2O3S — CID 145482698

IUPACN-[(2,4-dihydroxyphenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1ccc(O)cc1O)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2
InChIInChI=1S/C27H19FN2O3S/c28-19-9-5-16(6-10-19)26-21-3-1-2-4-24(21)34-25-12-8-17(13-22(25)30-26)27(33)29-15-18-7-11-20(31)14-23(18)32/h1-14,31-32H,15H2,(H,29,33)
InChIKeyRDSPXSQPSPXOQR-UHFFFAOYSA-N
MW470.53 g/mol
LogP5.80
Rot. Bonds4

About N-[(2,4-dihydroxyphenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide

N-[(2,4-dihydroxyphenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 145482698) has the molecular formula C27H19FN2O3S and a molecular weight of 470.53 g/mol. Its IUPAC name is N-[(2,4-dihydroxyphenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dihydroxyphenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID145482698
Molecular FormulaC27H19FN2O3S
Molecular Weight470.53 g/mol
Exact Mass470.11
IUPAC NameN-[(2,4-dihydroxyphenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1ccc(O)cc1O)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2
InChIInChI=1S/C27H19FN2O3S/c28-19-9-5-16(6-10-19)26-21-3-1-2-4-24(21)34-25-12-8-17(13-22(25)30-26)27(33)29-15-18-7-11-20(31)14-23(18)32/h1-14,31-32H,15H2,(H,29,33)
InChIKeyRDSPXSQPSPXOQR-UHFFFAOYSA-N
XLogP5.80
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dihydroxyphenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[(2,4-dihydroxyphenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 145482698) is N-[(2,4-dihydroxyphenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[(2,4-dihydroxyphenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[(2,4-dihydroxyphenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCc1ccc(O)cc1O)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2.
What is the InChIKey of N-[(2,4-dihydroxyphenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is RDSPXSQPSPXOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN2O3S/c28-19-9-5-16(6-10-19)26-21-3-1-2-4-24(21)34-25-12-8-17(13-22(25)30-26)27(33)29-15-18-7-11-20(31)14-23(18)32/h1-14,31-32H,15H2,(H,29,33).
What are the key properties of N-[(2,4-dihydroxyphenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
N-[(2,4-dihydroxyphenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 470.53 g/mol, XLogP of 5.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dihydroxyphenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 145482698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).