(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

C23H23FN2O5S2 — CID 169162292

IUPAC(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
SMILESC#CCCC1CN(c2ccccc2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(=O)(=O)N1C
InChIInChI=1S/C23H23FN2O5S2/c1-4-5-9-17-14-26(16-10-7-6-8-11-16)19-12-21(32-3)20(31-15-18(24)23(27)28)13-22(19)33(29,30)25(17)2/h1,6-8,10-13,15,17H,5,9,14H2,2-3H3,(H,27,28)/b18-15-
InChIKeyKYVCNBSUFYRUKW-SDXDJHTJSA-N
MW490.58 g/mol
LogP4.24
Rot. Bonds7

About (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

(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 (PubChem CID 169162292) has the molecular formula C23H23FN2O5S2 and a molecular weight of 490.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169162292
Molecular FormulaC23H23FN2O5S2
Molecular Weight490.58 g/mol
Exact Mass490.10
IUPAC Name(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
SMILESC#CCCC1CN(c2ccccc2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(=O)(=O)N1C
InChIInChI=1S/C23H23FN2O5S2/c1-4-5-9-17-14-26(16-10-7-6-8-11-16)19-12-21(32-3)20(31-15-18(24)23(27)28)13-22(19)33(29,30)25(17)2/h1,6-8,10-13,15,17H,5,9,14H2,2-3H3,(H,27,28)/b18-15-
InChIKeyKYVCNBSUFYRUKW-SDXDJHTJSA-N
XLogP4.24
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C#CCCC1CN(c2ccccc2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(=O)(=O)N1C.
What is the InChIKey of (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?
The InChIKey is KYVCNBSUFYRUKW-SDXDJHTJSA-N. The full InChI is InChI=1S/C23H23FN2O5S2/c1-4-5-9-17-14-26(16-10-7-6-8-11-16)19-12-21(32-3)20(31-15-18(24)23(27)28)13-22(19)33(29,30)25(17)2/h1,6-8,10-13,15,17H,5,9,14H2,2-3H3,(H,27,28)/b18-15-.
What are the key properties of (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?
(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 has a molecular weight of 490.58 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169162292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).