2-(4-chlorophenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one

C18H14ClNO2S — CID 166636376

IUPAC2-(4-chlorophenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESC=CC(=O)N1C(=O)CC(c2ccc(Cl)cc2)Sc2ccccc21
InChIInChI=1S/C18H14ClNO2S/c1-2-17(21)20-14-5-3-4-6-15(14)23-16(11-18(20)22)12-7-9-13(19)10-8-12/h2-10,16H,1,11H2
InChIKeyJKDKSIPDFWUKSW-UHFFFAOYSA-N
MW343.84 g/mol
LogP4.62
Rot. Bonds2

About 2-(4-chlorophenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one

2-(4-chlorophenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 166636376) has the molecular formula C18H14ClNO2S and a molecular weight of 343.84 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID166636376
Molecular FormulaC18H14ClNO2S
Molecular Weight343.84 g/mol
Exact Mass343.04
IUPAC Name2-(4-chlorophenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESC=CC(=O)N1C(=O)CC(c2ccc(Cl)cc2)Sc2ccccc21
InChIInChI=1S/C18H14ClNO2S/c1-2-17(21)20-14-5-3-4-6-15(14)23-16(11-18(20)22)12-7-9-13(19)10-8-12/h2-10,16H,1,11H2
InChIKeyJKDKSIPDFWUKSW-UHFFFAOYSA-N
XLogP4.62
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 2-(4-chlorophenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one (CID 166636376) is 2-(4-chlorophenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one is C=CC(=O)N1C(=O)CC(c2ccc(Cl)cc2)Sc2ccccc21.
What is the InChIKey of 2-(4-chlorophenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is JKDKSIPDFWUKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO2S/c1-2-17(21)20-14-5-3-4-6-15(14)23-16(11-18(20)22)12-7-9-13(19)10-8-12/h2-10,16H,1,11H2.
What are the key properties of 2-(4-chlorophenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one?
2-(4-chlorophenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 343.84 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 166636376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).