methyl 4-[5-methoxycarbonyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazol-4-yl]-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carboxylate

C16H12N6O4S4 — CID 143179921

IUPACmethyl 4-[5-methoxycarbonyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazol-4-yl]-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Nc2nccs2)nc1-c1nc(Nc2nccs2)sc1C(=O)OC
InChIInChI=1S/C16H12N6O4S4/c1-25-11(23)9-7(19-15(29-9)21-13-17-3-5-27-13)8-10(12(24)26-2)30-16(20-8)22-14-18-4-6-28-14/h3-6H,1-2H3,(H,17,19,21)(H,18,20,22)
InChIKeyZMTQXXXVPACACB-UHFFFAOYSA-N
MW480.58 g/mol
LogP4.24
Rot. Bonds7

About methyl 4-[5-methoxycarbonyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazol-4-yl]-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carboxylate

methyl 4-[5-methoxycarbonyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazol-4-yl]-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carboxylate (PubChem CID 143179921) has the molecular formula C16H12N6O4S4 and a molecular weight of 480.58 g/mol. Its IUPAC name is methyl 4-[5-methoxycarbonyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazol-4-yl]-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-methoxycarbonyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazol-4-yl]-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carboxylate
PubChem CID143179921
Molecular FormulaC16H12N6O4S4
Molecular Weight480.58 g/mol
Exact Mass479.98
IUPAC Namemethyl 4-[5-methoxycarbonyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazol-4-yl]-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Nc2nccs2)nc1-c1nc(Nc2nccs2)sc1C(=O)OC
InChIInChI=1S/C16H12N6O4S4/c1-25-11(23)9-7(19-15(29-9)21-13-17-3-5-27-13)8-10(12(24)26-2)30-16(20-8)22-14-18-4-6-28-14/h3-6H,1-2H3,(H,17,19,21)(H,18,20,22)
InChIKeyZMTQXXXVPACACB-UHFFFAOYSA-N
XLogP4.24
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.58
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze methyl 4-[5-methoxycarbonyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazol-4-yl]-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-methoxycarbonyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazol-4-yl]-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-[5-methoxycarbonyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazol-4-yl]-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carboxylate (CID 143179921) is methyl 4-[5-methoxycarbonyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazol-4-yl]-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-[5-methoxycarbonyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazol-4-yl]-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-[5-methoxycarbonyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazol-4-yl]-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(Nc2nccs2)nc1-c1nc(Nc2nccs2)sc1C(=O)OC.
What is the InChIKey of methyl 4-[5-methoxycarbonyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazol-4-yl]-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is ZMTQXXXVPACACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O4S4/c1-25-11(23)9-7(19-15(29-9)21-13-17-3-5-27-13)8-10(12(24)26-2)30-16(20-8)22-14-18-4-6-28-14/h3-6H,1-2H3,(H,17,19,21)(H,18,20,22).
What are the key properties of methyl 4-[5-methoxycarbonyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazol-4-yl]-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carboxylate?
methyl 4-[5-methoxycarbonyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazol-4-yl]-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 480.58 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-methoxycarbonyl-2-(1,3-thiazol-2-ylamino)-1,3-thiazol-4-yl]-2-(1,3-thiazol-2-ylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 143179921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).