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

C19H16N4O5S2 — CID 155554977

IUPACethyl 2-[[4-hydroxy-5-(5-methoxy-2-oxoindol-3-yl)-1,3-thiazol-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(O)c(C3=c4cc(OC)ccc4=NC3=O)s2)nc1C
InChIInChI=1S/C19H16N4O5S2/c1-4-28-17(26)13-8(2)20-18(29-13)23-19-22-16(25)14(30-19)12-10-7-9(27-3)5-6-11(10)21-15(12)24/h5-7,25H,4H2,1-3H3,(H,20,22,23)
InChIKeyQDAYECHLISWXAH-UHFFFAOYSA-N
MW444.49 g/mol
LogP1.90
Rot. Bonds6

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

ethyl 2-[[4-hydroxy-5-(5-methoxy-2-oxoindol-3-yl)-1,3-thiazol-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 155554977) has the molecular formula C19H16N4O5S2 and a molecular weight of 444.49 g/mol. Its IUPAC name is ethyl 2-[[4-hydroxy-5-(5-methoxy-2-oxoindol-3-yl)-1,3-thiazol-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-hydroxy-5-(5-methoxy-2-oxoindol-3-yl)-1,3-thiazol-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID155554977
Molecular FormulaC19H16N4O5S2
Molecular Weight444.49 g/mol
Exact Mass444.06
IUPAC Nameethyl 2-[[4-hydroxy-5-(5-methoxy-2-oxoindol-3-yl)-1,3-thiazol-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(O)c(C3=c4cc(OC)ccc4=NC3=O)s2)nc1C
InChIInChI=1S/C19H16N4O5S2/c1-4-28-17(26)13-8(2)20-18(29-13)23-19-22-16(25)14(30-19)12-10-7-9(27-3)5-6-11(10)21-15(12)24/h5-7,25H,4H2,1-3H3,(H,20,22,23)
InChIKeyQDAYECHLISWXAH-UHFFFAOYSA-N
XLogP1.90
TPSA123.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-hydroxy-5-(5-methoxy-2-oxoindol-3-yl)-1,3-thiazol-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[4-hydroxy-5-(5-methoxy-2-oxoindol-3-yl)-1,3-thiazol-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 155554977) is ethyl 2-[[4-hydroxy-5-(5-methoxy-2-oxoindol-3-yl)-1,3-thiazol-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[4-hydroxy-5-(5-methoxy-2-oxoindol-3-yl)-1,3-thiazol-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[4-hydroxy-5-(5-methoxy-2-oxoindol-3-yl)-1,3-thiazol-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(O)c(C3=c4cc(OC)ccc4=NC3=O)s2)nc1C.
What is the InChIKey of ethyl 2-[[4-hydroxy-5-(5-methoxy-2-oxoindol-3-yl)-1,3-thiazol-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is QDAYECHLISWXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O5S2/c1-4-28-17(26)13-8(2)20-18(29-13)23-19-22-16(25)14(30-19)12-10-7-9(27-3)5-6-11(10)21-15(12)24/h5-7,25H,4H2,1-3H3,(H,20,22,23).
What are the key properties of ethyl 2-[[4-hydroxy-5-(5-methoxy-2-oxoindol-3-yl)-1,3-thiazol-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[4-hydroxy-5-(5-methoxy-2-oxoindol-3-yl)-1,3-thiazol-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 444.49 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-hydroxy-5-(5-methoxy-2-oxoindol-3-yl)-1,3-thiazol-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 155554977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).