N-[5-[(Z)-but-2-enyl]-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzothiazole-5-carboxamide

C25H19N3O2S2 — CID 172627434

IUPACN-[5-[(Z)-but-2-enyl]-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzothiazole-5-carboxamide
SMILESC/C=C\CN1C(=O)c2ccccc2Sc2cc(NC(=O)c3ccc4scnc4c3)ccc21
InChIInChI=1S/C25H19N3O2S2/c1-2-3-12-28-20-10-9-17(14-23(20)32-21-7-5-4-6-18(21)25(28)30)27-24(29)16-8-11-22-19(13-16)26-15-31-22/h2-11,13-15H,12H2,1H3,(H,27,29)/b3-2-
InChIKeyJCBMFLFOXSWVGM-IHWYPQMZSA-N
MW457.58 g/mol
LogP6.24
Rot. Bonds4

About N-[5-[(Z)-but-2-enyl]-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzothiazole-5-carboxamide

N-[5-[(Z)-but-2-enyl]-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzothiazole-5-carboxamide (PubChem CID 172627434) has the molecular formula C25H19N3O2S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-[5-[(Z)-but-2-enyl]-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-[(Z)-but-2-enyl]-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzothiazole-5-carboxamide
PubChem CID172627434
Molecular FormulaC25H19N3O2S2
Molecular Weight457.58 g/mol
Exact Mass457.09
IUPAC NameN-[5-[(Z)-but-2-enyl]-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzothiazole-5-carboxamide
SMILESC/C=C\CN1C(=O)c2ccccc2Sc2cc(NC(=O)c3ccc4scnc4c3)ccc21
InChIInChI=1S/C25H19N3O2S2/c1-2-3-12-28-20-10-9-17(14-23(20)32-21-7-5-4-6-18(21)25(28)30)27-24(29)16-8-11-22-19(13-16)26-15-31-22/h2-11,13-15H,12H2,1H3,(H,27,29)/b3-2-
InChIKeyJCBMFLFOXSWVGM-IHWYPQMZSA-N
XLogP6.24
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[5-[(Z)-but-2-enyl]-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzothiazole-5-carboxamide with MolForge

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Related Compounds

N-(1,3-benzothiazol-5-yl)-1,3-benzothiazole-5-carboxamide
CID 131934820
3-fluoro-4-methyl-N-(6-oxo-5-propylbenzo[b][1,4]benzothiazepin-2-yl)benzamide
CID 53095106
6-ethynyl-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]pyridine-3-carboxamide
CID 172627315
3-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]benzene-1,3-dicarboxamide
CID 172627475
N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide
CID 50808245
2,2-difluoro-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide
CID 172627366
N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide
CID 172627320
2-[(3,5-dimethyl-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one
CID 172627396
2-[(4-fluoro-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one
CID 172627223
3-(cyanomethyl)-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]benzamide
CID 172627261
1-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea
CID 172627230
4-cyano-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)benzamide
CID 46365573

Frequently Asked Questions

What is the IUPAC name of N-[5-[(Z)-but-2-enyl]-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzothiazole-5-carboxamide?
The IUPAC name of N-[5-[(Z)-but-2-enyl]-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzothiazole-5-carboxamide (CID 172627434) is N-[5-[(Z)-but-2-enyl]-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for N-[5-[(Z)-but-2-enyl]-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for N-[5-[(Z)-but-2-enyl]-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzothiazole-5-carboxamide is C/C=C\CN1C(=O)c2ccccc2Sc2cc(NC(=O)c3ccc4scnc4c3)ccc21.
What is the InChIKey of N-[5-[(Z)-but-2-enyl]-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzothiazole-5-carboxamide?
The InChIKey is JCBMFLFOXSWVGM-IHWYPQMZSA-N. The full InChI is InChI=1S/C25H19N3O2S2/c1-2-3-12-28-20-10-9-17(14-23(20)32-21-7-5-4-6-18(21)25(28)30)27-24(29)16-8-11-22-19(13-16)26-15-31-22/h2-11,13-15H,12H2,1H3,(H,27,29)/b3-2-.
What are the key properties of N-[5-[(Z)-but-2-enyl]-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzothiazole-5-carboxamide?
N-[5-[(Z)-but-2-enyl]-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzothiazole-5-carboxamide has a molecular weight of 457.58 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(Z)-but-2-enyl]-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 172627434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).