(Z)-2-fluoro-3-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid

C20H20FNO3S2 — CID 156748680

IUPAC(Z)-2-fluoro-3-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid
SMILESCSc1cc2c(cc1O/C=C(\F)C(=O)O)SCC(C)CN2c1ccccc1
InChIInChI=1S/C20H20FNO3S2/c1-13-10-22(14-6-4-3-5-7-14)16-8-19(26-2)17(9-18(16)27-12-13)25-11-15(21)20(23)24/h3-9,11,13H,10,12H2,1-2H3,(H,23,24)/b15-11-
InChIKeyQVZXQURRFGQOMS-PTNGSMBKSA-N
MW405.52 g/mol
LogP5.56
Rot. Bonds5

About (Z)-2-fluoro-3-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid

(Z)-2-fluoro-3-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid (PubChem CID 156748680) has the molecular formula C20H20FNO3S2 and a molecular weight of 405.52 g/mol. Its IUPAC name is (Z)-2-fluoro-3-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-fluoro-3-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid
PubChem CID156748680
Molecular FormulaC20H20FNO3S2
Molecular Weight405.52 g/mol
Exact Mass405.09
IUPAC Name(Z)-2-fluoro-3-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid
SMILESCSc1cc2c(cc1O/C=C(\F)C(=O)O)SCC(C)CN2c1ccccc1
InChIInChI=1S/C20H20FNO3S2/c1-13-10-22(14-6-4-3-5-7-14)16-8-19(26-2)17(9-18(16)27-12-13)25-11-15(21)20(23)24/h3-9,11,13H,10,12H2,1-2H3,(H,23,24)/b15-11-
InChIKeyQVZXQURRFGQOMS-PTNGSMBKSA-N
XLogP5.56
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-fluoro-3-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-3-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]propanoic acid
CID 154673981
(Z)-3-[(3-butyl-3-ethyl-2-methyl-7-methylsulfanyl-5-phenyl-4H-1,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
CID 146272172
(Z)-2-fluoro-3-[[3-(3-fluoropropyl)-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoic acid
CID 169162402
3-[[5-(4-fluorophenyl)-3-methyl-7-methylsulfanyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]propanoic acid
CID 154673936
(Z)-3-[[3-[(E)-but-2-enyl]-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
CID 169162228
(Z)-3-[(3-but-3-ynyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
CID 169162292
2-methyl-2-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)methylsulfanyl]propanoic acid
CID 170712202
(Z)-2-fluoro-3-[[2-methyl-3-(3-methylbut-2-enyl)-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enal;methanol
CID 169162339
3-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
CID 146268869
3-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
CID 175844683
(Z)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
CID 146268920
3-[(3-butyl-7-ethylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-2H-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
CID 175270853

Frequently Asked Questions

What is the IUPAC name of (Z)-2-fluoro-3-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid?
The IUPAC name of (Z)-2-fluoro-3-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid (CID 156748680) is (Z)-2-fluoro-3-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-fluoro-3-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid?
The canonical SMILES for (Z)-2-fluoro-3-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid is CSc1cc2c(cc1O/C=C(\F)C(=O)O)SCC(C)CN2c1ccccc1.
What is the InChIKey of (Z)-2-fluoro-3-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid?
The InChIKey is QVZXQURRFGQOMS-PTNGSMBKSA-N. The full InChI is InChI=1S/C20H20FNO3S2/c1-13-10-22(14-6-4-3-5-7-14)16-8-19(26-2)17(9-18(16)27-12-13)25-11-15(21)20(23)24/h3-9,11,13H,10,12H2,1-2H3,(H,23,24)/b15-11-.
What are the key properties of (Z)-2-fluoro-3-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid?
(Z)-2-fluoro-3-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid has a molecular weight of 405.52 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-fluoro-3-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid is sourced from PubChem (CID 156748680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).