ethyl 4-[4-amino-5-(2-phenylethylcarbamoyl)-2-sulfanylidene-1,3-thiazol-3-yl]benzoate

C21H21N3O3S2 — CID 3312116

IUPACethyl 4-[4-amino-5-(2-phenylethylcarbamoyl)-2-sulfanylidene-1,3-thiazol-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(N)c(C(=O)NCCc3ccccc3)sc2=S)cc1
InChIInChI=1S/C21H21N3O3S2/c1-2-27-20(26)15-8-10-16(11-9-15)24-18(22)17(29-21(24)28)19(25)23-13-12-14-6-4-3-5-7-14/h3-11H,2,12-13,22H2,1H3,(H,23,25)
InChIKeyWANJVQSAKXQVQT-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.00
Rot. Bonds7

About ethyl 4-[4-amino-5-(2-phenylethylcarbamoyl)-2-sulfanylidene-1,3-thiazol-3-yl]benzoate

ethyl 4-[4-amino-5-(2-phenylethylcarbamoyl)-2-sulfanylidene-1,3-thiazol-3-yl]benzoate (PubChem CID 3312116) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is ethyl 4-[4-amino-5-(2-phenylethylcarbamoyl)-2-sulfanylidene-1,3-thiazol-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-amino-5-(2-phenylethylcarbamoyl)-2-sulfanylidene-1,3-thiazol-3-yl]benzoate
PubChem CID3312116
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC Nameethyl 4-[4-amino-5-(2-phenylethylcarbamoyl)-2-sulfanylidene-1,3-thiazol-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(N)c(C(=O)NCCc3ccccc3)sc2=S)cc1
InChIInChI=1S/C21H21N3O3S2/c1-2-27-20(26)15-8-10-16(11-9-15)24-18(22)17(29-21(24)28)19(25)23-13-12-14-6-4-3-5-7-14/h3-11H,2,12-13,22H2,1H3,(H,23,25)
InChIKeyWANJVQSAKXQVQT-UHFFFAOYSA-N
XLogP4.00
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_B(17)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-amino-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 705131
ethyl 5-amino-1-[4-(3-phenylpropylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363360
ethyl 4-methyl-2-[(4-methylbenzoyl)amino]-5-(2-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17061547
ethyl 4-methyl-3-(2-phenylethylcarbamothioylamino)benzoate
CID 100583809
benzyl 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 883420
4-ethyl-N-(2-phenylethyl)benzamide
CID 11841446
4-ethyl-2-methyl-N-(2-phenylethyl)-1,3-thiazole-5-carboxamide
CID 155970335
methyl 3-[4-amino-5-[(2-methoxyphenyl)methylcarbamoyl]-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoate
CID 27536978
ethyl 4-bromo-5-methyl-1-[4-(4-phenylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate
CID 46082381
3-amino-4,6-dimethyl-N-(2-phenylethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 707443
ethyl 3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 741661
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-amino-5-(2-phenylethylcarbamoyl)-2-sulfanylidene-1,3-thiazol-3-yl]benzoate?
The IUPAC name of ethyl 4-[4-amino-5-(2-phenylethylcarbamoyl)-2-sulfanylidene-1,3-thiazol-3-yl]benzoate (CID 3312116) is ethyl 4-[4-amino-5-(2-phenylethylcarbamoyl)-2-sulfanylidene-1,3-thiazol-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-amino-5-(2-phenylethylcarbamoyl)-2-sulfanylidene-1,3-thiazol-3-yl]benzoate?
The canonical SMILES for ethyl 4-[4-amino-5-(2-phenylethylcarbamoyl)-2-sulfanylidene-1,3-thiazol-3-yl]benzoate is CCOC(=O)c1ccc(-n2c(N)c(C(=O)NCCc3ccccc3)sc2=S)cc1.
What is the InChIKey of ethyl 4-[4-amino-5-(2-phenylethylcarbamoyl)-2-sulfanylidene-1,3-thiazol-3-yl]benzoate?
The InChIKey is WANJVQSAKXQVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c1-2-27-20(26)15-8-10-16(11-9-15)24-18(22)17(29-21(24)28)19(25)23-13-12-14-6-4-3-5-7-14/h3-11H,2,12-13,22H2,1H3,(H,23,25).
What are the key properties of ethyl 4-[4-amino-5-(2-phenylethylcarbamoyl)-2-sulfanylidene-1,3-thiazol-3-yl]benzoate?
ethyl 4-[4-amino-5-(2-phenylethylcarbamoyl)-2-sulfanylidene-1,3-thiazol-3-yl]benzoate has a molecular weight of 427.55 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-amino-5-(2-phenylethylcarbamoyl)-2-sulfanylidene-1,3-thiazol-3-yl]benzoate is sourced from PubChem (CID 3312116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).