ethyl 4-methyl-2-[3-[(3-methylbenzoyl)amino]propanoylamino]-1,3-thiazole-5-carboxylate

C18H21N3O4S — CID 17191545

IUPACethyl 4-methyl-2-[3-[(3-methylbenzoyl)amino]propanoylamino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCNC(=O)c2cccc(C)c2)nc1C
InChIInChI=1S/C18H21N3O4S/c1-4-25-17(24)15-12(3)20-18(26-15)21-14(22)8-9-19-16(23)13-7-5-6-11(2)10-13/h5-7,10H,4,8-9H2,1-3H3,(H,19,23)(H,20,21,22)
InChIKeyUOUHBOXPCVAXDO-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.70
Rot. Bonds7

About ethyl 4-methyl-2-[3-[(3-methylbenzoyl)amino]propanoylamino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[3-[(3-methylbenzoyl)amino]propanoylamino]-1,3-thiazole-5-carboxylate (PubChem CID 17191545) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is ethyl 4-methyl-2-[3-[(3-methylbenzoyl)amino]propanoylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[3-[(3-methylbenzoyl)amino]propanoylamino]-1,3-thiazole-5-carboxylate
PubChem CID17191545
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Nameethyl 4-methyl-2-[3-[(3-methylbenzoyl)amino]propanoylamino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCNC(=O)c2cccc(C)c2)nc1C
InChIInChI=1S/C18H21N3O4S/c1-4-25-17(24)15-12(3)20-18(26-15)21-14(22)8-9-19-16(23)13-7-5-6-11(2)10-13/h5-7,10H,4,8-9H2,1-3H3,(H,19,23)(H,20,21,22)
InChIKeyUOUHBOXPCVAXDO-UHFFFAOYSA-N
XLogP2.70
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[3-[(3-methylbenzoyl)amino]propanoylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[3-[(3-methylbenzoyl)amino]propanoylamino]-1,3-thiazole-5-carboxylate (CID 17191545) is ethyl 4-methyl-2-[3-[(3-methylbenzoyl)amino]propanoylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[3-[(3-methylbenzoyl)amino]propanoylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[3-[(3-methylbenzoyl)amino]propanoylamino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CCNC(=O)c2cccc(C)c2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[3-[(3-methylbenzoyl)amino]propanoylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is UOUHBOXPCVAXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-4-25-17(24)15-12(3)20-18(26-15)21-14(22)8-9-19-16(23)13-7-5-6-11(2)10-13/h5-7,10H,4,8-9H2,1-3H3,(H,19,23)(H,20,21,22).
What are the key properties of ethyl 4-methyl-2-[3-[(3-methylbenzoyl)amino]propanoylamino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[3-[(3-methylbenzoyl)amino]propanoylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 375.45 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[3-[(3-methylbenzoyl)amino]propanoylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 17191545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).