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

C18H14FNO2S — CID 155925848

IUPAC2-(4-fluorophenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESC=CC(=O)N1C(=O)CC(c2ccc(F)cc2)Sc2ccccc21
InChIInChI=1S/C18H14FNO2S/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
InChIKeyDJUQPBPAHPCBBX-UHFFFAOYSA-N
MW327.38 g/mol
LogP4.11
Rot. Bonds2

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

2-(4-fluorophenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 155925848) has the molecular formula C18H14FNO2S and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID155925848
Molecular FormulaC18H14FNO2S
Molecular Weight327.38 g/mol
Exact Mass327.07
IUPAC Name2-(4-fluorophenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESC=CC(=O)N1C(=O)CC(c2ccc(F)cc2)Sc2ccccc21
InChIInChI=1S/C18H14FNO2S/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
InChIKeyDJUQPBPAHPCBBX-UHFFFAOYSA-N
XLogP4.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 54.11
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-fluorophenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 2-(4-fluorophenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one (CID 155925848) is 2-(4-fluorophenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 2-(4-fluorophenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 2-(4-fluorophenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one is C=CC(=O)N1C(=O)CC(c2ccc(F)cc2)Sc2ccccc21.
What is the InChIKey of 2-(4-fluorophenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is DJUQPBPAHPCBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO2S/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-fluorophenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one?
2-(4-fluorophenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 327.38 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 155925848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).