(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

C23H25FN2O5S2 — CID 169162228

IUPAC(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
SMILESC/C=C/CC1CN(c2ccccc2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(=O)(=O)N1C
InChIInChI=1S/C23H25FN2O5S2/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/h4-8,10-13,15,17H,9,14H2,1-3H3,(H,27,28)/b5-4+,18-15-
InChIKeyPKEWIEIURAJICW-MHRQKCLTSA-N
MW492.59 g/mol
LogP4.79
Rot. Bonds7

About (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

(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 (PubChem CID 169162228) has the molecular formula C23H25FN2O5S2 and a molecular weight of 492.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169162228
Molecular FormulaC23H25FN2O5S2
Molecular Weight492.59 g/mol
Exact Mass492.12
IUPAC Name(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
SMILESC/C=C/CC1CN(c2ccccc2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(=O)(=O)N1C
InChIInChI=1S/C23H25FN2O5S2/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/h4-8,10-13,15,17H,9,14H2,1-3H3,(H,27,28)/b5-4+,18-15-
InChIKeyPKEWIEIURAJICW-MHRQKCLTSA-N
XLogP4.79
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C/CC1CN(c2ccccc2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(=O)(=O)N1C.
What is the InChIKey of (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?
The InChIKey is PKEWIEIURAJICW-MHRQKCLTSA-N. The full InChI is InChI=1S/C23H25FN2O5S2/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/h4-8,10-13,15,17H,9,14H2,1-3H3,(H,27,28)/b5-4+,18-15-.
What are the key properties of (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?
(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 has a molecular weight of 492.59 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169162228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).