ethyl 2-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-[2-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-5-ethoxycarbonyl-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazole-5-carboxylate

C21H26N6O4S4 — CID 59707871

IUPACethyl 2-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-[2-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-5-ethoxycarbonyl-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC2=NCCS2)nc1C(C)(C)c1nc(NC2=NCCS2)sc1C(=O)OCC
InChIInChI=1S/C21H26N6O4S4/c1-5-30-15(28)11-13(24-19(34-11)26-17-22-7-9-32-17)21(3,4)14-12(16(29)31-6-2)35-20(25-14)27-18-23-8-10-33-18/h5-10H2,1-4H3,(H,22,24,26)(H,23,25,27)
InChIKeyVCKNGQQBONHJEG-UHFFFAOYSA-N
MW554.75 g/mol
LogP4.31
Rot. Bonds8

About ethyl 2-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-[2-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-5-ethoxycarbonyl-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazole-5-carboxylate

ethyl 2-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-[2-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-5-ethoxycarbonyl-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazole-5-carboxylate (PubChem CID 59707871) has the molecular formula C21H26N6O4S4 and a molecular weight of 554.75 g/mol. Its IUPAC name is ethyl 2-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-[2-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-5-ethoxycarbonyl-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-[2-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-5-ethoxycarbonyl-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazole-5-carboxylate
PubChem CID59707871
Molecular FormulaC21H26N6O4S4
Molecular Weight554.75 g/mol
Exact Mass554.09
IUPAC Nameethyl 2-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-[2-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-5-ethoxycarbonyl-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC2=NCCS2)nc1C(C)(C)c1nc(NC2=NCCS2)sc1C(=O)OCC
InChIInChI=1S/C21H26N6O4S4/c1-5-30-15(28)11-13(24-19(34-11)26-17-22-7-9-32-17)21(3,4)14-12(16(29)31-6-2)35-20(25-14)27-18-23-8-10-33-18/h5-10H2,1-4H3,(H,22,24,26)(H,23,25,27)
InChIKeyVCKNGQQBONHJEG-UHFFFAOYSA-N
XLogP4.31
TPSA127.16 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.75
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze ethyl 2-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-[2-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-5-ethoxycarbonyl-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

Diethyl 17,17-dimethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15,18-octaene-5,9-dicarboxylate
CID 136600225
Tetraethyl 7,7,17,17-tetramethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15,18-octaene-5,9,15,19-tetracarboxylate
CID 136160943

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-[2-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-5-ethoxycarbonyl-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-[2-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-5-ethoxycarbonyl-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazole-5-carboxylate (CID 59707871) is ethyl 2-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-[2-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-5-ethoxycarbonyl-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-[2-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-5-ethoxycarbonyl-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-[2-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-5-ethoxycarbonyl-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC2=NCCS2)nc1C(C)(C)c1nc(NC2=NCCS2)sc1C(=O)OCC.
What is the InChIKey of ethyl 2-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-[2-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-5-ethoxycarbonyl-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is VCKNGQQBONHJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4S4/c1-5-30-15(28)11-13(24-19(34-11)26-17-22-7-9-32-17)21(3,4)14-12(16(29)31-6-2)35-20(25-14)27-18-23-8-10-33-18/h5-10H2,1-4H3,(H,22,24,26)(H,23,25,27).
What are the key properties of ethyl 2-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-[2-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-5-ethoxycarbonyl-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazole-5-carboxylate?
ethyl 2-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-[2-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-5-ethoxycarbonyl-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 554.75 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-[2-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-5-ethoxycarbonyl-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 59707871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).