ethyl (Z)-3-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidin-2-yl)pent-3-enoate

C21H25N2O2PS — CID 134475546

IUPACethyl (Z)-3-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidin-2-yl)pent-3-enoate
SMILESC/C=C(/CC(=O)OCC)P1(=S)N(c2ccccc2)CCN1c1ccccc1
InChIInChI=1S/C21H25N2O2PS/c1-3-20(17-21(24)25-4-2)26(27)22(18-11-7-5-8-12-18)15-16-23(26)19-13-9-6-10-14-19/h3,5-14H,4,15-17H2,1-2H3/b20-3-
InChIKeyPKFNISNLOQYKSN-DYUKFFQPSA-N
MW400.48 g/mol
LogP5.18
Rot. Bonds6

About ethyl (Z)-3-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidin-2-yl)pent-3-enoate

ethyl (Z)-3-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidin-2-yl)pent-3-enoate (PubChem CID 134475546) has the molecular formula C21H25N2O2PS and a molecular weight of 400.48 g/mol. Its IUPAC name is ethyl (Z)-3-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidin-2-yl)pent-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidin-2-yl)pent-3-enoate
PubChem CID134475546
Molecular FormulaC21H25N2O2PS
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Nameethyl (Z)-3-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidin-2-yl)pent-3-enoate
SMILESC/C=C(/CC(=O)OCC)P1(=S)N(c2ccccc2)CCN1c1ccccc1
InChIInChI=1S/C21H25N2O2PS/c1-3-20(17-21(24)25-4-2)26(27)22(18-11-7-5-8-12-18)15-16-23(26)19-13-9-6-10-14-19/h3,5-14H,4,15-17H2,1-2H3/b20-3-
InChIKeyPKFNISNLOQYKSN-DYUKFFQPSA-N
XLogP5.18
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-cyclohexylidene-3-(2-imino-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)propanoate
CID 134475134
ethyl (E)-3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)but-2-enoate
CID 134471325
ethyl 3-methyl-4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)pent-4-enoate
CID 134471199
ethyl (Z)-3-phenylpent-3-enoate
CID 134988020
ethyl 1-[1-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)ethyl]cyclopropane-1-carboxylate
CID 134471331
ethyl 2-(4-phenylpiperazin-1-yl)acetate
CID 3044259
ethyl 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate
CID 60636216
CID 6332799
CID 6332799
ethyl (Z)-3-chloro-5-phenylpent-3-enoate
CID 101341488
(2-ethoxy-2-oxoethyl)-diphenylsulfanium
CID 15442561
ethyl 3-anilino-3-oxopropanoate
CID 3016808
3-(2-imino-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)-N-methoxy-N-methylbut-3-enamide
CID 134471311

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidin-2-yl)pent-3-enoate?
The IUPAC name of ethyl (Z)-3-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidin-2-yl)pent-3-enoate (CID 134475546) is ethyl (Z)-3-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidin-2-yl)pent-3-enoate.
What is the SMILES notation for ethyl (Z)-3-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidin-2-yl)pent-3-enoate?
The canonical SMILES for ethyl (Z)-3-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidin-2-yl)pent-3-enoate is C/C=C(/CC(=O)OCC)P1(=S)N(c2ccccc2)CCN1c1ccccc1.
What is the InChIKey of ethyl (Z)-3-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidin-2-yl)pent-3-enoate?
The InChIKey is PKFNISNLOQYKSN-DYUKFFQPSA-N. The full InChI is InChI=1S/C21H25N2O2PS/c1-3-20(17-21(24)25-4-2)26(27)22(18-11-7-5-8-12-18)15-16-23(26)19-13-9-6-10-14-19/h3,5-14H,4,15-17H2,1-2H3/b20-3-.
What are the key properties of ethyl (Z)-3-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidin-2-yl)pent-3-enoate?
ethyl (Z)-3-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidin-2-yl)pent-3-enoate has a molecular weight of 400.48 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(1,3-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidin-2-yl)pent-3-enoate is sourced from PubChem (CID 134475546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).