ethyl 2-methylsulfanyl-4-[(triphenyl-λ5-phosphanylidene)amino]-1,3-thiazole-5-carboxylate

C25H23N2O2PS2 — CID 10896100

IUPACethyl 2-methylsulfanyl-4-[(triphenyl-λ5-phosphanylidene)amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(SC)nc1N=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23N2O2PS2/c1-3-29-24(28)22-23(26-25(31-2)32-22)27-30(19-13-7-4-8-14-19,20-15-9-5-10-16-20)21-17-11-6-12-18-21/h4-18H,3H2,1-2H3
InChIKeyUHORLGIOJUIEHI-UHFFFAOYSA-N
MW478.58 g/mol
LogP5.85
Rot. Bonds7

About ethyl 2-methylsulfanyl-4-[(triphenyl-λ5-phosphanylidene)amino]-1,3-thiazole-5-carboxylate

ethyl 2-methylsulfanyl-4-[(triphenyl-λ5-phosphanylidene)amino]-1,3-thiazole-5-carboxylate (PubChem CID 10896100) has the molecular formula C25H23N2O2PS2 and a molecular weight of 478.58 g/mol. Its IUPAC name is ethyl 2-methylsulfanyl-4-[(triphenyl-λ5-phosphanylidene)amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methylsulfanyl-4-[(triphenyl-λ5-phosphanylidene)amino]-1,3-thiazole-5-carboxylate
PubChem CID10896100
Molecular FormulaC25H23N2O2PS2
Molecular Weight478.58 g/mol
Exact Mass478.09
IUPAC Nameethyl 2-methylsulfanyl-4-[(triphenyl-λ5-phosphanylidene)amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(SC)nc1N=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23N2O2PS2/c1-3-29-24(28)22-23(26-25(31-2)32-22)27-30(19-13-7-4-8-14-19,20-15-9-5-10-16-20)21-17-11-6-12-18-21/h4-18H,3H2,1-2H3
InChIKeyUHORLGIOJUIEHI-UHFFFAOYSA-N
XLogP5.85
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methylsulfanyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 13441328
ethyl 2-methylsulfanyl-4-(1-phenylpropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylate
CID 91146150
ethyl 2-methylsulfanyl-6-phenylmethoxythieno[2,3-d][1,3]thiazole-5-carboxylate
CID 155310701
ethyl 2-[(triphenyl-λ5-phosphanylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 10939844
diethyl 2-(phenyliminomethylideneamino)-5-[(triphenyl-λ5-phosphanylidene)amino]thiophene-3,4-dicarboxylate
CID 11192867
ethyl 1-phenyl-5-[(triphenyl-λ5-phosphanylidene)amino]triazole-4-carboxylate
CID 11547716
ethyl 2-ethoxy-4-phenyl-1,3-thiazole-5-carboxylate
CID 13041827
ethyl 2-benzylsulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 122377273
ethyl 2-benzyl-4-methyl-1,3-thiazole-5-carboxylate
CID 7454215
ethyl 5-amino-2-methylsulfanyl-4-phenylthieno[2,3-d]pyrimidine-6-carboxylate
CID 3440881
ethyl 2-(diaminomethylideneamino)-4-phenyl-1,3-thiazole-5-carboxylate;hydrobromide
CID 18322831
ethyl 2-[(triphenyl-λ5-phosphanylidene)amino]propanoate
CID 10643311

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylsulfanyl-4-[(triphenyl-λ5-phosphanylidene)amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-methylsulfanyl-4-[(triphenyl-λ5-phosphanylidene)amino]-1,3-thiazole-5-carboxylate (CID 10896100) is ethyl 2-methylsulfanyl-4-[(triphenyl-λ5-phosphanylidene)amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-methylsulfanyl-4-[(triphenyl-λ5-phosphanylidene)amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-methylsulfanyl-4-[(triphenyl-λ5-phosphanylidene)amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(SC)nc1N=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-methylsulfanyl-4-[(triphenyl-λ5-phosphanylidene)amino]-1,3-thiazole-5-carboxylate?
The InChIKey is UHORLGIOJUIEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N2O2PS2/c1-3-29-24(28)22-23(26-25(31-2)32-22)27-30(19-13-7-4-8-14-19,20-15-9-5-10-16-20)21-17-11-6-12-18-21/h4-18H,3H2,1-2H3.
What are the key properties of ethyl 2-methylsulfanyl-4-[(triphenyl-λ5-phosphanylidene)amino]-1,3-thiazole-5-carboxylate?
ethyl 2-methylsulfanyl-4-[(triphenyl-λ5-phosphanylidene)amino]-1,3-thiazole-5-carboxylate has a molecular weight of 478.58 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylsulfanyl-4-[(triphenyl-λ5-phosphanylidene)amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 10896100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).