ethyl 2-[[5-(5-chloro-2-oxoindol-3-yl)-4-hydroxy-1,3-thiazol-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C18H13ClN4O4S2 — CID 155513387

IUPACethyl 2-[[5-(5-chloro-2-oxoindol-3-yl)-4-hydroxy-1,3-thiazol-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(O)c(C3=c4cc(Cl)ccc4=NC3=O)s2)nc1C
InChIInChI=1S/C18H13ClN4O4S2/c1-3-27-16(26)12-7(2)20-17(28-12)23-18-22-15(25)13(29-18)11-9-6-8(19)4-5-10(9)21-14(11)24/h4-6,25H,3H2,1-2H3,(H,20,22,23)
InChIKeyYJVCFHZVCMDOIN-UHFFFAOYSA-N
MW448.91 g/mol
LogP2.55
Rot. Bonds5

About ethyl 2-[[5-(5-chloro-2-oxoindol-3-yl)-4-hydroxy-1,3-thiazol-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[5-(5-chloro-2-oxoindol-3-yl)-4-hydroxy-1,3-thiazol-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 155513387) has the molecular formula C18H13ClN4O4S2 and a molecular weight of 448.91 g/mol. Its IUPAC name is ethyl 2-[[5-(5-chloro-2-oxoindol-3-yl)-4-hydroxy-1,3-thiazol-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[5-(5-chloro-2-oxoindol-3-yl)-4-hydroxy-1,3-thiazol-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID155513387
Molecular FormulaC18H13ClN4O4S2
Molecular Weight448.91 g/mol
Exact Mass448.01
IUPAC Nameethyl 2-[[5-(5-chloro-2-oxoindol-3-yl)-4-hydroxy-1,3-thiazol-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(O)c(C3=c4cc(Cl)ccc4=NC3=O)s2)nc1C
InChIInChI=1S/C18H13ClN4O4S2/c1-3-27-16(26)12-7(2)20-17(28-12)23-18-22-15(25)13(29-18)11-9-6-8(19)4-5-10(9)21-14(11)24/h4-6,25H,3H2,1-2H3,(H,20,22,23)
InChIKeyYJVCFHZVCMDOIN-UHFFFAOYSA-N
XLogP2.55
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(5-chloro-2-oxoindol-3-yl)-4-hydroxy-1,3-thiazol-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[5-(5-chloro-2-oxoindol-3-yl)-4-hydroxy-1,3-thiazol-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 155513387) is ethyl 2-[[5-(5-chloro-2-oxoindol-3-yl)-4-hydroxy-1,3-thiazol-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[5-(5-chloro-2-oxoindol-3-yl)-4-hydroxy-1,3-thiazol-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[5-(5-chloro-2-oxoindol-3-yl)-4-hydroxy-1,3-thiazol-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(O)c(C3=c4cc(Cl)ccc4=NC3=O)s2)nc1C.
What is the InChIKey of ethyl 2-[[5-(5-chloro-2-oxoindol-3-yl)-4-hydroxy-1,3-thiazol-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is YJVCFHZVCMDOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O4S2/c1-3-27-16(26)12-7(2)20-17(28-12)23-18-22-15(25)13(29-18)11-9-6-8(19)4-5-10(9)21-14(11)24/h4-6,25H,3H2,1-2H3,(H,20,22,23).
What are the key properties of ethyl 2-[[5-(5-chloro-2-oxoindol-3-yl)-4-hydroxy-1,3-thiazol-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[5-(5-chloro-2-oxoindol-3-yl)-4-hydroxy-1,3-thiazol-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 448.91 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(5-chloro-2-oxoindol-3-yl)-4-hydroxy-1,3-thiazol-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 155513387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).