ethyl 2-(4-methoxycarbonylbenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate

C17H18N2O5S — CID 3560206

IUPACethyl 2-(4-methoxycarbonylbenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N/C(=O)c2ccc(C(=O)OC)cc2)n(C)c1C
InChIInChI=1S/C17H18N2O5S/c1-5-24-16(22)13-10(2)19(3)17(25-13)18-14(20)11-6-8-12(9-7-11)15(21)23-4/h6-9H,5H2,1-4H3/b18-17+
InChIKeyBJKOOWUBEZACEZ-ISLYRVAYSA-N
MW362.41 g/mol
LogP2.10
Rot. Bonds4

About ethyl 2-(4-methoxycarbonylbenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate

ethyl 2-(4-methoxycarbonylbenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate (PubChem CID 3560206) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is ethyl 2-(4-methoxycarbonylbenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-methoxycarbonylbenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
PubChem CID3560206
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Nameethyl 2-(4-methoxycarbonylbenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N/C(=O)c2ccc(C(=O)OC)cc2)n(C)c1C
InChIInChI=1S/C17H18N2O5S/c1-5-24-16(22)13-10(2)19(3)17(25-13)18-14(20)11-6-8-12(9-7-11)15(21)23-4/h6-9H,5H2,1-4H3/b18-17+
InChIKeyBJKOOWUBEZACEZ-ISLYRVAYSA-N
XLogP2.10
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methoxycarbonylbenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(4-methoxycarbonylbenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate (CID 3560206) is ethyl 2-(4-methoxycarbonylbenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-methoxycarbonylbenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(4-methoxycarbonylbenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1s/c(=N/C(=O)c2ccc(C(=O)OC)cc2)n(C)c1C.
What is the InChIKey of ethyl 2-(4-methoxycarbonylbenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate?
The InChIKey is BJKOOWUBEZACEZ-ISLYRVAYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-5-24-16(22)13-10(2)19(3)17(25-13)18-14(20)11-6-8-12(9-7-11)15(21)23-4/h6-9H,5H2,1-4H3/b18-17+.
What are the key properties of ethyl 2-(4-methoxycarbonylbenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate?
ethyl 2-(4-methoxycarbonylbenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate has a molecular weight of 362.41 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methoxycarbonylbenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3560206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).