N-[(Z)-2-(azepan-1-ylmethylsulfanyl)-3-(methylideneamino)prop-2-enyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane

C27H34N4O2S2 — CID 145277606

IUPACN-[(Z)-2-(azepan-1-ylmethylsulfanyl)-3-(methylideneamino)prop-2-enyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane
SMILESC=N/C=C(/CNC(=O)c1ccc2c(c1)NC(=O)c1ccccc1S2)SCN1CCCCCC1.CC
InChIInChI=1S/C25H28N4O2S2.C2H6/c1-26-15-19(32-17-29-12-6-2-3-7-13-29)16-27-24(30)18-10-11-23-21(14-18)28-25(31)20-8-4-5-9-22(20)33-23;1-2/h4-5,8-11,14-15H,1-3,6-7,12-13,16-17H2,(H,27,30)(H,28,31);1-2H3/b19-15-;
InChIKeyLWIYFJOQIFKBKY-HVENRQQKSA-N
MW510.73 g/mol
LogP6.27
Rot. Bonds7

About N-[(Z)-2-(azepan-1-ylmethylsulfanyl)-3-(methylideneamino)prop-2-enyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane

N-[(Z)-2-(azepan-1-ylmethylsulfanyl)-3-(methylideneamino)prop-2-enyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane (PubChem CID 145277606) has the molecular formula C27H34N4O2S2 and a molecular weight of 510.73 g/mol. Its IUPAC name is N-[(Z)-2-(azepan-1-ylmethylsulfanyl)-3-(methylideneamino)prop-2-enyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane.

Molecular Properties

Compound NameN-[(Z)-2-(azepan-1-ylmethylsulfanyl)-3-(methylideneamino)prop-2-enyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane
PubChem CID145277606
Molecular FormulaC27H34N4O2S2
Molecular Weight510.73 g/mol
Exact Mass510.21
IUPAC NameN-[(Z)-2-(azepan-1-ylmethylsulfanyl)-3-(methylideneamino)prop-2-enyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane
SMILESC=N/C=C(/CNC(=O)c1ccc2c(c1)NC(=O)c1ccccc1S2)SCN1CCCCCC1.CC
InChIInChI=1S/C25H28N4O2S2.C2H6/c1-26-15-19(32-17-29-12-6-2-3-7-13-29)16-27-24(30)18-10-11-23-21(14-18)28-25(31)20-8-4-5-9-22(20)33-23;1-2/h4-5,8-11,14-15H,1-3,6-7,12-13,16-17H2,(H,27,30)(H,28,31);1-2H3/b19-15-;
InChIKeyLWIYFJOQIFKBKY-HVENRQQKSA-N
XLogP6.27
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.73
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-(azepan-1-ylmethylsulfanyl)-3-(methylideneamino)prop-2-enyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane?
The IUPAC name of N-[(Z)-2-(azepan-1-ylmethylsulfanyl)-3-(methylideneamino)prop-2-enyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane (CID 145277606) is N-[(Z)-2-(azepan-1-ylmethylsulfanyl)-3-(methylideneamino)prop-2-enyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane.
What is the SMILES notation for N-[(Z)-2-(azepan-1-ylmethylsulfanyl)-3-(methylideneamino)prop-2-enyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane?
The canonical SMILES for N-[(Z)-2-(azepan-1-ylmethylsulfanyl)-3-(methylideneamino)prop-2-enyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane is C=N/C=C(/CNC(=O)c1ccc2c(c1)NC(=O)c1ccccc1S2)SCN1CCCCCC1.CC.
What is the InChIKey of N-[(Z)-2-(azepan-1-ylmethylsulfanyl)-3-(methylideneamino)prop-2-enyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane?
The InChIKey is LWIYFJOQIFKBKY-HVENRQQKSA-N. The full InChI is InChI=1S/C25H28N4O2S2.C2H6/c1-26-15-19(32-17-29-12-6-2-3-7-13-29)16-27-24(30)18-10-11-23-21(14-18)28-25(31)20-8-4-5-9-22(20)33-23;1-2/h4-5,8-11,14-15H,1-3,6-7,12-13,16-17H2,(H,27,30)(H,28,31);1-2H3/b19-15-;.
What are the key properties of N-[(Z)-2-(azepan-1-ylmethylsulfanyl)-3-(methylideneamino)prop-2-enyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane?
N-[(Z)-2-(azepan-1-ylmethylsulfanyl)-3-(methylideneamino)prop-2-enyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane has a molecular weight of 510.73 g/mol, XLogP of 6.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-(azepan-1-ylmethylsulfanyl)-3-(methylideneamino)prop-2-enyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane is sourced from PubChem (CID 145277606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).