6-chloro-5-(2-chloroacetyl)-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one

C19H17Cl2NO4S — CID 10949959

IUPAC6-chloro-5-(2-chloroacetyl)-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCOc1ccc(C2Sc3cccc(Cl)c3N(C(=O)CCl)C(=O)C2OC)cc1
InChIInChI=1S/C19H17Cl2NO4S/c1-25-12-8-6-11(7-9-12)18-17(26-2)19(24)22(15(23)10-20)16-13(21)4-3-5-14(16)27-18/h3-9,17-18H,10H2,1-2H3
InChIKeyJTUKWOPBZKEXOK-UHFFFAOYSA-N
MW426.32 g/mol
LogP4.31
Rot. Bonds4

About 6-chloro-5-(2-chloroacetyl)-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one

6-chloro-5-(2-chloroacetyl)-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 10949959) has the molecular formula C19H17Cl2NO4S and a molecular weight of 426.32 g/mol. Its IUPAC name is 6-chloro-5-(2-chloroacetyl)-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name6-chloro-5-(2-chloroacetyl)-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID10949959
Molecular FormulaC19H17Cl2NO4S
Molecular Weight426.32 g/mol
Exact Mass425.03
IUPAC Name6-chloro-5-(2-chloroacetyl)-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCOc1ccc(C2Sc3cccc(Cl)c3N(C(=O)CCl)C(=O)C2OC)cc1
InChIInChI=1S/C19H17Cl2NO4S/c1-25-12-8-6-11(7-9-12)18-17(26-2)19(24)22(15(23)10-20)16-13(21)4-3-5-14(16)27-18/h3-9,17-18H,10H2,1-2H3
InChIKeyJTUKWOPBZKEXOK-UHFFFAOYSA-N
XLogP4.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.32
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-chloro-5-(2-chloroacetyl)-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(2-chloroacetyl)-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 6-chloro-5-(2-chloroacetyl)-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one (CID 10949959) is 6-chloro-5-(2-chloroacetyl)-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 6-chloro-5-(2-chloroacetyl)-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 6-chloro-5-(2-chloroacetyl)-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one is COc1ccc(C2Sc3cccc(Cl)c3N(C(=O)CCl)C(=O)C2OC)cc1.
What is the InChIKey of 6-chloro-5-(2-chloroacetyl)-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is JTUKWOPBZKEXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO4S/c1-25-12-8-6-11(7-9-12)18-17(26-2)19(24)22(15(23)10-20)16-13(21)4-3-5-14(16)27-18/h3-9,17-18H,10H2,1-2H3.
What are the key properties of 6-chloro-5-(2-chloroacetyl)-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
6-chloro-5-(2-chloroacetyl)-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 426.32 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(2-chloroacetyl)-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 10949959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).