ethyl 3-phenyl-4-(phenyliminomethylideneamino)-2-sulfanylidene-1,3-thiazole-5-carboxylate

C19H15N3O2S2 — CID 135005037

IUPACethyl 3-phenyl-4-(phenyliminomethylideneamino)-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(=S)n(-c2ccccc2)c1N=C=Nc1ccccc1
InChIInChI=1S/C19H15N3O2S2/c1-2-24-18(23)16-17(21-13-20-14-9-5-3-6-10-14)22(19(25)26-16)15-11-7-4-8-12-15/h3-12H,2H2,1H3
InChIKeyVTCLQCVIPLOJRF-UHFFFAOYSA-N
MW381.48 g/mol
LogP5.58
Rot. Bonds5

About ethyl 3-phenyl-4-(phenyliminomethylideneamino)-2-sulfanylidene-1,3-thiazole-5-carboxylate

ethyl 3-phenyl-4-(phenyliminomethylideneamino)-2-sulfanylidene-1,3-thiazole-5-carboxylate (PubChem CID 135005037) has the molecular formula C19H15N3O2S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is ethyl 3-phenyl-4-(phenyliminomethylideneamino)-2-sulfanylidene-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-phenyl-4-(phenyliminomethylideneamino)-2-sulfanylidene-1,3-thiazole-5-carboxylate
PubChem CID135005037
Molecular FormulaC19H15N3O2S2
Molecular Weight381.48 g/mol
Exact Mass381.06
IUPAC Nameethyl 3-phenyl-4-(phenyliminomethylideneamino)-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(=S)n(-c2ccccc2)c1N=C=Nc1ccccc1
InChIInChI=1S/C19H15N3O2S2/c1-2-24-18(23)16-17(21-13-20-14-9-5-3-6-10-14)22(19(25)26-16)15-11-7-4-8-12-15/h3-12H,2H2,1H3
InChIKeyVTCLQCVIPLOJRF-UHFFFAOYSA-N
XLogP5.58
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 883420
ethyl 3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 741661
ethyl 4-amino-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 705131
ethyl 7-amino-3-phenyl-2-sulfanylidene-4,5-dihydrothieno[3,2-g][1,3]benzothiazole-6-carboxylate
CID 156579975
diethyl 2-(phenyliminomethylideneamino)-5-[(triphenyl-λ5-phosphanylidene)amino]thiophene-3,4-dicarboxylate
CID 11192867
ethyl 2-(phenyliminomethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 11771758
diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate
CID 2801528
ethyl 4-[4-amino-5-(2-phenylethylcarbamoyl)-2-sulfanylidene-1,3-thiazol-3-yl]benzoate
CID 3312116
ethyl 2-(phenyliminomethylideneamino)butanoate
CID 11148972
ethyl 4-[5-(cyanomethylsulfanyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]benzoate
CID 3598840
ethyl 2-benzoyl-3,4-dimethyl-6-phenylthieno[2,3-b]pyrrole-5-carboxylate
CID 11384135
ethyl 5-isothiocyanato-1-phenylpyrazole-4-carboxylate
CID 44818413

Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenyl-4-(phenyliminomethylideneamino)-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 3-phenyl-4-(phenyliminomethylideneamino)-2-sulfanylidene-1,3-thiazole-5-carboxylate (CID 135005037) is ethyl 3-phenyl-4-(phenyliminomethylideneamino)-2-sulfanylidene-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-phenyl-4-(phenyliminomethylideneamino)-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 3-phenyl-4-(phenyliminomethylideneamino)-2-sulfanylidene-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(=S)n(-c2ccccc2)c1N=C=Nc1ccccc1.
What is the InChIKey of ethyl 3-phenyl-4-(phenyliminomethylideneamino)-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The InChIKey is VTCLQCVIPLOJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S2/c1-2-24-18(23)16-17(21-13-20-14-9-5-3-6-10-14)22(19(25)26-16)15-11-7-4-8-12-15/h3-12H,2H2,1H3.
What are the key properties of ethyl 3-phenyl-4-(phenyliminomethylideneamino)-2-sulfanylidene-1,3-thiazole-5-carboxylate?
ethyl 3-phenyl-4-(phenyliminomethylideneamino)-2-sulfanylidene-1,3-thiazole-5-carboxylate has a molecular weight of 381.48 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenyl-4-(phenyliminomethylideneamino)-2-sulfanylidene-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 135005037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).