[4-(2,2-diphosphorosoethyl)phenyl]-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone

C12H11NO3P2S2 — CID 91269041

IUPAC[4-(2,2-diphosphorosoethyl)phenyl]-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone
SMILESO=PC(Cc1ccc(C(=O)N2CCSC2=S)cc1)P=O
InChIInChI=1S/C12H11NO3P2S2/c14-11(13-5-6-20-12(13)19)9-3-1-8(2-4-9)7-10(17-15)18-16/h1-4,10H,5-7H2
InChIKeyAYSQKOWCIWRCOW-UHFFFAOYSA-N
MW343.31 g/mol
LogP3.61
Rot. Bonds5

About [4-(2,2-diphosphorosoethyl)phenyl]-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone

[4-(2,2-diphosphorosoethyl)phenyl]-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone (PubChem CID 91269041) has the molecular formula C12H11NO3P2S2 and a molecular weight of 343.31 g/mol. Its IUPAC name is [4-(2,2-diphosphorosoethyl)phenyl]-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone.

Molecular Properties

Compound Name[4-(2,2-diphosphorosoethyl)phenyl]-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone
PubChem CID91269041
Molecular FormulaC12H11NO3P2S2
Molecular Weight343.31 g/mol
Exact Mass342.97
IUPAC Name[4-(2,2-diphosphorosoethyl)phenyl]-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone
SMILESO=PC(Cc1ccc(C(=O)N2CCSC2=S)cc1)P=O
InChIInChI=1S/C12H11NO3P2S2/c14-11(13-5-6-20-12(13)19)9-3-1-8(2-4-9)7-10(17-15)18-16/h1-4,10H,5-7H2
InChIKeyAYSQKOWCIWRCOW-UHFFFAOYSA-N
XLogP3.61
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2,2-diphosphorosoethyl)phenyl]-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone?
The IUPAC name of [4-(2,2-diphosphorosoethyl)phenyl]-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone (CID 91269041) is [4-(2,2-diphosphorosoethyl)phenyl]-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone.
What is the SMILES notation for [4-(2,2-diphosphorosoethyl)phenyl]-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone?
The canonical SMILES for [4-(2,2-diphosphorosoethyl)phenyl]-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone is O=PC(Cc1ccc(C(=O)N2CCSC2=S)cc1)P=O.
What is the InChIKey of [4-(2,2-diphosphorosoethyl)phenyl]-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone?
The InChIKey is AYSQKOWCIWRCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3P2S2/c14-11(13-5-6-20-12(13)19)9-3-1-8(2-4-9)7-10(17-15)18-16/h1-4,10H,5-7H2.
What are the key properties of [4-(2,2-diphosphorosoethyl)phenyl]-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone?
[4-(2,2-diphosphorosoethyl)phenyl]-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone has a molecular weight of 343.31 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-diphosphorosoethyl)phenyl]-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone is sourced from PubChem (CID 91269041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).