ethyl 2-[2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-1,3-thiazol-4-yl]acetate

C13H15N3O3S2 — CID 7540985

IUPACethyl 2-[2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2sc(C)nc2C)n1
InChIInChI=1S/C13H15N3O3S2/c1-4-19-10(17)5-9-6-20-13(15-9)16-12(18)11-7(2)14-8(3)21-11/h6H,4-5H2,1-3H3,(H,15,16,18)
InChIKeyINVHHQAPZWEOKZ-UHFFFAOYSA-N
MW325.42 g/mol
LogP2.57
Rot. Bonds5

About ethyl 2-[2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-1,3-thiazol-4-yl]acetate (PubChem CID 7540985) has the molecular formula C13H15N3O3S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is ethyl 2-[2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-1,3-thiazol-4-yl]acetate
PubChem CID7540985
Molecular FormulaC13H15N3O3S2
Molecular Weight325.42 g/mol
Exact Mass325.06
IUPAC Nameethyl 2-[2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2sc(C)nc2C)n1
InChIInChI=1S/C13H15N3O3S2/c1-4-19-10(17)5-9-6-20-13(15-9)16-12(18)11-7(2)14-8(3)21-11/h6H,4-5H2,1-3H3,(H,15,16,18)
InChIKeyINVHHQAPZWEOKZ-UHFFFAOYSA-N
XLogP2.57
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-1,3-thiazol-4-yl]acetate (CID 7540985) is ethyl 2-[2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)c2sc(C)nc2C)n1.
What is the InChIKey of ethyl 2-[2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is INVHHQAPZWEOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S2/c1-4-19-10(17)5-9-6-20-13(15-9)16-12(18)11-7(2)14-8(3)21-11/h6H,4-5H2,1-3H3,(H,15,16,18).
What are the key properties of ethyl 2-[2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 325.42 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 7540985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).