[4-(ethylcarbamoyl)phenyl] 2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]acetate

C19H18N2O4S2 — CID 86960884

IUPAC[4-(ethylcarbamoyl)phenyl] 2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]acetate
SMILESCCNC(=O)c1ccc(OC(=O)CSCc2cc(-c3cccs3)on2)cc1
InChIInChI=1S/C19H18N2O4S2/c1-2-20-19(23)13-5-7-15(8-6-13)24-18(22)12-26-11-14-10-16(25-21-14)17-4-3-9-27-17/h3-10H,2,11-12H2,1H3,(H,20,23)
InChIKeyLHNCBSHMGUUBLR-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.99
Rot. Bonds8

About [4-(ethylcarbamoyl)phenyl] 2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]acetate

[4-(ethylcarbamoyl)phenyl] 2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]acetate (PubChem CID 86960884) has the molecular formula C19H18N2O4S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is [4-(ethylcarbamoyl)phenyl] 2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]acetate.

Molecular Properties

Compound Name[4-(ethylcarbamoyl)phenyl] 2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]acetate
PubChem CID86960884
Molecular FormulaC19H18N2O4S2
Molecular Weight402.50 g/mol
Exact Mass402.07
IUPAC Name[4-(ethylcarbamoyl)phenyl] 2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]acetate
SMILESCCNC(=O)c1ccc(OC(=O)CSCc2cc(-c3cccs3)on2)cc1
InChIInChI=1S/C19H18N2O4S2/c1-2-20-19(23)13-5-7-15(8-6-13)24-18(22)12-26-11-14-10-16(25-21-14)17-4-3-9-27-17/h3-10H,2,11-12H2,1H3,(H,20,23)
InChIKeyLHNCBSHMGUUBLR-UHFFFAOYSA-N
XLogP3.99
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(butylsulfanylmethyl)-5-thiophen-2-yl-1,2-oxazole
CID 112795792
N-pyridin-4-yl-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]acetamide
CID 49016833
2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-N-(2H-triazol-4-ylmethyl)acetamide
CID 75494573
1-(2,6-dimethylmorpholin-4-yl)-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone
CID 49014043
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[(3-methylbenzoyl)amino]acetate
CID 8743810
N'-(4-ethoxybenzoyl)-5-thiophen-2-yl-1,2-oxazole-3-carbohydrazide
CID 51310436
3-chloro-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]benzamide
CID 16867616
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-propan-2-yloxybenzoate
CID 8751669
N-[4-(2-methylsulfanylethyl)phenyl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]acetamide
CID 86885155
2-(4-methoxyphenoxy)-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]acetamide
CID 16867657
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-(thiophene-2-carbonylamino)acetate
CID 8749702
N-(4-ethoxyphenyl)-2-(5-thiophen-2-yl-1,2-oxazol-3-yl)acetamide
CID 16879514

Frequently Asked Questions

What is the IUPAC name of [4-(ethylcarbamoyl)phenyl] 2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]acetate?
The IUPAC name of [4-(ethylcarbamoyl)phenyl] 2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]acetate (CID 86960884) is [4-(ethylcarbamoyl)phenyl] 2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]acetate.
What is the SMILES notation for [4-(ethylcarbamoyl)phenyl] 2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]acetate?
The canonical SMILES for [4-(ethylcarbamoyl)phenyl] 2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]acetate is CCNC(=O)c1ccc(OC(=O)CSCc2cc(-c3cccs3)on2)cc1.
What is the InChIKey of [4-(ethylcarbamoyl)phenyl] 2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]acetate?
The InChIKey is LHNCBSHMGUUBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S2/c1-2-20-19(23)13-5-7-15(8-6-13)24-18(22)12-26-11-14-10-16(25-21-14)17-4-3-9-27-17/h3-10H,2,11-12H2,1H3,(H,20,23).
What are the key properties of [4-(ethylcarbamoyl)phenyl] 2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]acetate?
[4-(ethylcarbamoyl)phenyl] 2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]acetate has a molecular weight of 402.50 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethylcarbamoyl)phenyl] 2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]acetate is sourced from PubChem (CID 86960884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).