1-[7-chloro-4-methyl-2-(4-nitrophenyl)-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone

C18H15ClN2O3S — CID 42647053

IUPAC1-[7-chloro-4-methyl-2-(4-nitrophenyl)-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
SMILESCC(=O)C1=C(C)Nc2cc(Cl)ccc2SC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15ClN2O3S/c1-10-17(11(2)22)18(12-3-6-14(7-4-12)21(23)24)25-16-8-5-13(19)9-15(16)20-10/h3-9,18,20H,1-2H3
InChIKeyNJDAOEIBUPRIKB-UHFFFAOYSA-N
MW374.85 g/mol
LogP5.37
Rot. Bonds3

About 1-[7-chloro-4-methyl-2-(4-nitrophenyl)-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone

1-[7-chloro-4-methyl-2-(4-nitrophenyl)-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone (PubChem CID 42647053) has the molecular formula C18H15ClN2O3S and a molecular weight of 374.85 g/mol. Its IUPAC name is 1-[7-chloro-4-methyl-2-(4-nitrophenyl)-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone.

Molecular Properties

Compound Name1-[7-chloro-4-methyl-2-(4-nitrophenyl)-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
PubChem CID42647053
Molecular FormulaC18H15ClN2O3S
Molecular Weight374.85 g/mol
Exact Mass374.05
IUPAC Name1-[7-chloro-4-methyl-2-(4-nitrophenyl)-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
SMILESCC(=O)C1=C(C)Nc2cc(Cl)ccc2SC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15ClN2O3S/c1-10-17(11(2)22)18(12-3-6-14(7-4-12)21(23)24)25-16-8-5-13(19)9-15(16)20-10/h3-9,18,20H,1-2H3
InChIKeyNJDAOEIBUPRIKB-UHFFFAOYSA-N
XLogP5.37
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.85
LogP ≤ 55.37
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-4-methyl-2-(4-nitrophenyl)-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone?
The IUPAC name of 1-[7-chloro-4-methyl-2-(4-nitrophenyl)-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone (CID 42647053) is 1-[7-chloro-4-methyl-2-(4-nitrophenyl)-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone.
What is the SMILES notation for 1-[7-chloro-4-methyl-2-(4-nitrophenyl)-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone?
The canonical SMILES for 1-[7-chloro-4-methyl-2-(4-nitrophenyl)-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone is CC(=O)C1=C(C)Nc2cc(Cl)ccc2SC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[7-chloro-4-methyl-2-(4-nitrophenyl)-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone?
The InChIKey is NJDAOEIBUPRIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3S/c1-10-17(11(2)22)18(12-3-6-14(7-4-12)21(23)24)25-16-8-5-13(19)9-15(16)20-10/h3-9,18,20H,1-2H3.
What are the key properties of 1-[7-chloro-4-methyl-2-(4-nitrophenyl)-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone?
1-[7-chloro-4-methyl-2-(4-nitrophenyl)-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone has a molecular weight of 374.85 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-4-methyl-2-(4-nitrophenyl)-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone is sourced from PubChem (CID 42647053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).