ethyl 5-[2-(5-carbamoyl-2-propan-2-yloxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazole-2-carboxylate

C20H22N4O4S2 — CID 86665558

IUPACethyl 5-[2-(5-carbamoyl-2-propan-2-yloxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C)c(-c2csc(Nc3cc(C(N)=O)ccc3OC(C)C)n2)s1
InChIInChI=1S/C20H22N4O4S2/c1-5-27-19(26)18-22-11(4)16(30-18)14-9-29-20(24-14)23-13-8-12(17(21)25)6-7-15(13)28-10(2)3/h6-10H,5H2,1-4H3,(H2,21,25)(H,23,24)
InChIKeyCCPZGJQQJZGLLZ-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.38
Rot. Bonds8

About ethyl 5-[2-(5-carbamoyl-2-propan-2-yloxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazole-2-carboxylate

ethyl 5-[2-(5-carbamoyl-2-propan-2-yloxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazole-2-carboxylate (PubChem CID 86665558) has the molecular formula C20H22N4O4S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is ethyl 5-[2-(5-carbamoyl-2-propan-2-yloxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(5-carbamoyl-2-propan-2-yloxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazole-2-carboxylate
PubChem CID86665558
Molecular FormulaC20H22N4O4S2
Molecular Weight446.55 g/mol
Exact Mass446.11
IUPAC Nameethyl 5-[2-(5-carbamoyl-2-propan-2-yloxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C)c(-c2csc(Nc3cc(C(N)=O)ccc3OC(C)C)n2)s1
InChIInChI=1S/C20H22N4O4S2/c1-5-27-19(26)18-22-11(4)16(30-18)14-9-29-20(24-14)23-13-8-12(17(21)25)6-7-15(13)28-10(2)3/h6-10H,5H2,1-4H3,(H2,21,25)(H,23,24)
InChIKeyCCPZGJQQJZGLLZ-UHFFFAOYSA-N
XLogP4.38
TPSA116.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(5-carbamoyl-2-propan-2-yloxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 5-[2-(5-carbamoyl-2-propan-2-yloxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazole-2-carboxylate (CID 86665558) is ethyl 5-[2-(5-carbamoyl-2-propan-2-yloxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[2-(5-carbamoyl-2-propan-2-yloxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[2-(5-carbamoyl-2-propan-2-yloxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(C)c(-c2csc(Nc3cc(C(N)=O)ccc3OC(C)C)n2)s1.
What is the InChIKey of ethyl 5-[2-(5-carbamoyl-2-propan-2-yloxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazole-2-carboxylate?
The InChIKey is CCPZGJQQJZGLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S2/c1-5-27-19(26)18-22-11(4)16(30-18)14-9-29-20(24-14)23-13-8-12(17(21)25)6-7-15(13)28-10(2)3/h6-10H,5H2,1-4H3,(H2,21,25)(H,23,24).
What are the key properties of ethyl 5-[2-(5-carbamoyl-2-propan-2-yloxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazole-2-carboxylate?
ethyl 5-[2-(5-carbamoyl-2-propan-2-yloxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazole-2-carboxylate has a molecular weight of 446.55 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(5-carbamoyl-2-propan-2-yloxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 86665558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).