ethyl 2-[[(Z)-3-methoxy-3-oxo-2-(thiophene-2-carbonylamino)prop-1-enyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C16H17N3O5S2 — CID 2380066

IUPACethyl 2-[[(Z)-3-methoxy-3-oxo-2-(thiophene-2-carbonylamino)prop-1-enyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N/C=C(\NC(=O)c2cccs2)C(=O)OC)nc1C
InChIInChI=1S/C16H17N3O5S2/c1-4-24-15(22)12-9(2)18-16(26-12)17-8-10(14(21)23-3)19-13(20)11-6-5-7-25-11/h5-8H,4H2,1-3H3,(H,17,18)(H,19,20)/b10-8-
InChIKeyIUBOBJJKCLPTRW-NTMALXAHSA-N
MW395.46 g/mol
LogP2.55
Rot. Bonds7

About ethyl 2-[[(Z)-3-methoxy-3-oxo-2-(thiophene-2-carbonylamino)prop-1-enyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[(Z)-3-methoxy-3-oxo-2-(thiophene-2-carbonylamino)prop-1-enyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 2380066) has the molecular formula C16H17N3O5S2 and a molecular weight of 395.46 g/mol. Its IUPAC name is ethyl 2-[[(Z)-3-methoxy-3-oxo-2-(thiophene-2-carbonylamino)prop-1-enyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(Z)-3-methoxy-3-oxo-2-(thiophene-2-carbonylamino)prop-1-enyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID2380066
Molecular FormulaC16H17N3O5S2
Molecular Weight395.46 g/mol
Exact Mass395.06
IUPAC Nameethyl 2-[[(Z)-3-methoxy-3-oxo-2-(thiophene-2-carbonylamino)prop-1-enyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N/C=C(\NC(=O)c2cccs2)C(=O)OC)nc1C
InChIInChI=1S/C16H17N3O5S2/c1-4-24-15(22)12-9(2)18-16(26-12)17-8-10(14(21)23-3)19-13(20)11-6-5-7-25-11/h5-8H,4H2,1-3H3,(H,17,18)(H,19,20)/b10-8-
InChIKeyIUBOBJJKCLPTRW-NTMALXAHSA-N
XLogP2.55
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(Z)-3-methoxy-3-oxo-2-(thiophene-2-carbonylamino)prop-1-enyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[(Z)-3-methoxy-3-oxo-2-(thiophene-2-carbonylamino)prop-1-enyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 2380066) is ethyl 2-[[(Z)-3-methoxy-3-oxo-2-(thiophene-2-carbonylamino)prop-1-enyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[(Z)-3-methoxy-3-oxo-2-(thiophene-2-carbonylamino)prop-1-enyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[(Z)-3-methoxy-3-oxo-2-(thiophene-2-carbonylamino)prop-1-enyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N/C=C(\NC(=O)c2cccs2)C(=O)OC)nc1C.
What is the InChIKey of ethyl 2-[[(Z)-3-methoxy-3-oxo-2-(thiophene-2-carbonylamino)prop-1-enyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is IUBOBJJKCLPTRW-NTMALXAHSA-N. The full InChI is InChI=1S/C16H17N3O5S2/c1-4-24-15(22)12-9(2)18-16(26-12)17-8-10(14(21)23-3)19-13(20)11-6-5-7-25-11/h5-8H,4H2,1-3H3,(H,17,18)(H,19,20)/b10-8-.
What are the key properties of ethyl 2-[[(Z)-3-methoxy-3-oxo-2-(thiophene-2-carbonylamino)prop-1-enyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[(Z)-3-methoxy-3-oxo-2-(thiophene-2-carbonylamino)prop-1-enyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(Z)-3-methoxy-3-oxo-2-(thiophene-2-carbonylamino)prop-1-enyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 2380066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).