ethyl 2-[2-[(2-phenoxyacetyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate

C16H17N3O4S2 — CID 23762134

IUPACethyl 2-[2-[(2-phenoxyacetyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=S)NC(=O)COc2ccccc2)n1
InChIInChI=1S/C16H17N3O4S2/c1-2-22-14(21)8-11-10-25-16(17-11)19-15(24)18-13(20)9-23-12-6-4-3-5-7-12/h3-7,10H,2,8-9H2,1H3,(H2,17,18,19,20,24)
InChIKeyNTMZZQONDCZSNH-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.14
Rot. Bonds7

About ethyl 2-[2-[(2-phenoxyacetyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[(2-phenoxyacetyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 23762134) has the molecular formula C16H17N3O4S2 and a molecular weight of 379.46 g/mol. Its IUPAC name is ethyl 2-[2-[(2-phenoxyacetyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(2-phenoxyacetyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate
PubChem CID23762134
Molecular FormulaC16H17N3O4S2
Molecular Weight379.46 g/mol
Exact Mass379.07
IUPAC Nameethyl 2-[2-[(2-phenoxyacetyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=S)NC(=O)COc2ccccc2)n1
InChIInChI=1S/C16H17N3O4S2/c1-2-22-14(21)8-11-10-25-16(17-11)19-15(24)18-13(20)9-23-12-6-4-3-5-7-12/h3-7,10H,2,8-9H2,1H3,(H2,17,18,19,20,24)
InChIKeyNTMZZQONDCZSNH-UHFFFAOYSA-N
XLogP2.14
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(carbamothioylamino)-1,3-thiazol-4-yl]acetate
CID 16637409
ethyl 2-[2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate
CID 18822966
ethyl 2-[2-[[2-(3-ethylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 2062144
ethyl 2-[2-[[2-(2-propoxyphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 18129539
ethyl 2-[2-(2-phenoxypropanoylamino)-1,3-thiazol-4-yl]acetate
CID 3145095
ethyl 2-[2-[(4-phenoxybenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 2466553
ethyl 2-[2-(2-phenoxybutanoylamino)-1,3-thiazol-4-yl]acetate
CID 2948076
ethyl 2-[2-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate
CID 19298634
ethyl 2-[2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate
CID 2314297
ethyl 2-(2-acetamido-1,3-thiazol-4-yl)acetate
CID 3477732
ethyl 2-[2-(benzylamino)-1,3-thiazol-4-yl]acetate
CID 1132760
ethyl 2-[2-(3-aminopropanoylamino)-1,3-thiazol-4-yl]acetate
CID 110460282

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2-phenoxyacetyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(2-phenoxyacetyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate (CID 23762134) is ethyl 2-[2-[(2-phenoxyacetyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(2-phenoxyacetyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(2-phenoxyacetyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=S)NC(=O)COc2ccccc2)n1.
What is the InChIKey of ethyl 2-[2-[(2-phenoxyacetyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is NTMZZQONDCZSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S2/c1-2-22-14(21)8-11-10-25-16(17-11)19-15(24)18-13(20)9-23-12-6-4-3-5-7-12/h3-7,10H,2,8-9H2,1H3,(H2,17,18,19,20,24).
What are the key properties of ethyl 2-[2-[(2-phenoxyacetyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[(2-phenoxyacetyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 379.46 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2-phenoxyacetyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 23762134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).