ethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate

C16H17N3O4S2 — CID 2281593

IUPACethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(OC)cc2)nc1C
InChIInChI=1S/C16H17N3O4S2/c1-4-23-14(21)12-9(2)17-16(25-12)19-15(24)18-13(20)10-5-7-11(22-3)8-6-10/h5-8H,4H2,1-3H3,(H2,17,18,19,20,24)
InChIKeyODJCEABWKSKZPN-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.76
Rot. Bonds5

About ethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 2281593) has the molecular formula C16H17N3O4S2 and a molecular weight of 379.46 g/mol. Its IUPAC name is ethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID2281593
Molecular FormulaC16H17N3O4S2
Molecular Weight379.46 g/mol
Exact Mass379.07
IUPAC Nameethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(OC)cc2)nc1C
InChIInChI=1S/C16H17N3O4S2/c1-4-23-14(21)12-9(2)17-16(25-12)19-15(24)18-13(20)10-5-7-11(22-3)8-6-10/h5-8H,4H2,1-3H3,(H2,17,18,19,20,24)
InChIKeyODJCEABWKSKZPN-UHFFFAOYSA-N
XLogP2.76
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.76
H-Bond Donors ≤ 52
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-[(4-methoxybenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 2281593) is ethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(OC)cc2)nc1C.
What is the InChIKey of ethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is ODJCEABWKSKZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S2/c1-4-23-14(21)12-9(2)17-16(25-12)19-15(24)18-13(20)10-5-7-11(22-3)8-6-10/h5-8H,4H2,1-3H3,(H2,17,18,19,20,24).
What are the key properties of ethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 2281593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).