ethyl 2-[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate

C17H19N3O5S2 — CID 2218770

IUPACethyl 2-[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=S)NC(=O)c2cc(OC)cc(OC)c2)n1
InChIInChI=1S/C17H19N3O5S2/c1-4-25-14(21)7-11-9-27-17(18-11)20-16(26)19-15(22)10-5-12(23-2)8-13(6-10)24-3/h5-6,8-9H,4,7H2,1-3H3,(H2,18,19,20,22,26)
InChIKeyHKRZDJKNEMCJKV-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.39
Rot. Bonds7

About ethyl 2-[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 2218770) has the molecular formula C17H19N3O5S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is ethyl 2-[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate
PubChem CID2218770
Molecular FormulaC17H19N3O5S2
Molecular Weight409.49 g/mol
Exact Mass409.08
IUPAC Nameethyl 2-[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=S)NC(=O)c2cc(OC)cc(OC)c2)n1
InChIInChI=1S/C17H19N3O5S2/c1-4-25-14(21)7-11-9-27-17(18-11)20-16(26)19-15(22)10-5-12(23-2)8-13(6-10)24-3/h5-6,8-9H,4,7H2,1-3H3,(H2,18,19,20,22,26)
InChIKeyHKRZDJKNEMCJKV-UHFFFAOYSA-N
XLogP2.39
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate (CID 2218770) is ethyl 2-[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=S)NC(=O)c2cc(OC)cc(OC)c2)n1.
What is the InChIKey of ethyl 2-[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is HKRZDJKNEMCJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S2/c1-4-25-14(21)7-11-9-27-17(18-11)20-16(26)19-15(22)10-5-12(23-2)8-13(6-10)24-3/h5-6,8-9H,4,7H2,1-3H3,(H2,18,19,20,22,26).
What are the key properties of ethyl 2-[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 409.49 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 2218770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).