N'-[2-(4-chlorophenyl)acetyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide

C18H16ClN3O3S — CID 30755493

IUPACN'-[2-(4-chlorophenyl)acetyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide
SMILESO=C(Cc1ccc(Cl)cc1)NNC(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C18H16ClN3O3S/c19-13-4-1-11(2-5-13)9-17(24)21-22-18(25)12-3-6-15-14(10-12)20-16(23)7-8-26-15/h1-6,10H,7-9H2,(H,20,23)(H,21,24)(H,22,25)
InChIKeyHOLYHVLEECHUCY-UHFFFAOYSA-N
MW389.86 g/mol
LogP2.78
Rot. Bonds3

About N'-[2-(4-chlorophenyl)acetyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide

N'-[2-(4-chlorophenyl)acetyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide (PubChem CID 30755493) has the molecular formula C18H16ClN3O3S and a molecular weight of 389.86 g/mol. Its IUPAC name is N'-[2-(4-chlorophenyl)acetyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(4-chlorophenyl)acetyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide
PubChem CID30755493
Molecular FormulaC18H16ClN3O3S
Molecular Weight389.86 g/mol
Exact Mass389.06
IUPAC NameN'-[2-(4-chlorophenyl)acetyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide
SMILESO=C(Cc1ccc(Cl)cc1)NNC(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C18H16ClN3O3S/c19-13-4-1-11(2-5-13)9-17(24)21-22-18(25)12-3-6-15-14(10-12)20-16(23)7-8-26-15/h1-6,10H,7-9H2,(H,20,23)(H,21,24)(H,22,25)
InChIKeyHOLYHVLEECHUCY-UHFFFAOYSA-N
XLogP2.78
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(4-cyanophenoxy)acetyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide
CID 18159222
4-[[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]methyl]benzoic acid
CID 126776671
N-(5-chloro-2-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 29411119
N-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 33239051
4-oxo-N'-[5-(phenoxymethyl)furan-2-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide
CID 22831162
N-[2-(4-fluorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 18159155
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848701
4-oxo-N'-[2-[3-(trifluoromethyl)phenoxy]acetyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide
CID 18275527
2-(4-chlorophenoxy)ethyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848144
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848846
4-oxo-N-pentyl-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 32684583
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 37175840

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-chlorophenyl)acetyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide?
The IUPAC name of N'-[2-(4-chlorophenyl)acetyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide (CID 30755493) is N'-[2-(4-chlorophenyl)acetyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide.
What is the SMILES notation for N'-[2-(4-chlorophenyl)acetyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide?
The canonical SMILES for N'-[2-(4-chlorophenyl)acetyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide is O=C(Cc1ccc(Cl)cc1)NNC(=O)c1ccc2c(c1)NC(=O)CCS2.
What is the InChIKey of N'-[2-(4-chlorophenyl)acetyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide?
The InChIKey is HOLYHVLEECHUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3S/c19-13-4-1-11(2-5-13)9-17(24)21-22-18(25)12-3-6-15-14(10-12)20-16(23)7-8-26-15/h1-6,10H,7-9H2,(H,20,23)(H,21,24)(H,22,25).
What are the key properties of N'-[2-(4-chlorophenyl)acetyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide?
N'-[2-(4-chlorophenyl)acetyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide has a molecular weight of 389.86 g/mol, XLogP of 2.78, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-chlorophenyl)acetyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide is sourced from PubChem (CID 30755493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).