ethyl 2-[2-[[2-[ethyl(phenyl)carbamothioyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate

C18H21N3O3S3 — CID 504131

IUPACethyl 2-[2-[[2-[ethyl(phenyl)carbamothioyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CSC(=S)N(CC)c2ccccc2)n1
InChIInChI=1S/C18H21N3O3S3/c1-3-21(14-8-6-5-7-9-14)18(25)27-12-15(22)20-17-19-13(11-26-17)10-16(23)24-4-2/h5-9,11H,3-4,10,12H2,1-2H3,(H,19,20,22)
InChIKeyUXDSMACBHQZGRW-UHFFFAOYSA-N
MW423.59 g/mol
LogP3.73
Rot. Bonds8

About ethyl 2-[2-[[2-[ethyl(phenyl)carbamothioyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-[ethyl(phenyl)carbamothioyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 504131) has the molecular formula C18H21N3O3S3 and a molecular weight of 423.59 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[ethyl(phenyl)carbamothioyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[ethyl(phenyl)carbamothioyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID504131
Molecular FormulaC18H21N3O3S3
Molecular Weight423.59 g/mol
Exact Mass423.07
IUPAC Nameethyl 2-[2-[[2-[ethyl(phenyl)carbamothioyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CSC(=S)N(CC)c2ccccc2)n1
InChIInChI=1S/C18H21N3O3S3/c1-3-21(14-8-6-5-7-9-14)18(25)27-12-15(22)20-17-19-13(11-26-17)10-16(23)24-4-2/h5-9,11H,3-4,10,12H2,1-2H3,(H,19,20,22)
InChIKeyUXDSMACBHQZGRW-UHFFFAOYSA-N
XLogP3.73
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[ethyl(phenyl)carbamothioyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-[ethyl(phenyl)carbamothioyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate (CID 504131) is ethyl 2-[2-[[2-[ethyl(phenyl)carbamothioyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[ethyl(phenyl)carbamothioyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[ethyl(phenyl)carbamothioyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CSC(=S)N(CC)c2ccccc2)n1.
What is the InChIKey of ethyl 2-[2-[[2-[ethyl(phenyl)carbamothioyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is UXDSMACBHQZGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S3/c1-3-21(14-8-6-5-7-9-14)18(25)27-12-15(22)20-17-19-13(11-26-17)10-16(23)24-4-2/h5-9,11H,3-4,10,12H2,1-2H3,(H,19,20,22).
What are the key properties of ethyl 2-[2-[[2-[ethyl(phenyl)carbamothioyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-[ethyl(phenyl)carbamothioyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 423.59 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[ethyl(phenyl)carbamothioyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 504131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).