ethyl 2-[[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]amino]-1,3-thiazole-4-carboxylate

C18H19N3O6S — CID 44783243

IUPACethyl 2-[[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N/C=C(\NC(=O)OCc2ccccc2)C(=O)OC)n1
InChIInChI=1S/C18H19N3O6S/c1-3-26-16(23)14-11-28-17(20-14)19-9-13(15(22)25-2)21-18(24)27-10-12-7-5-4-6-8-12/h4-9,11H,3,10H2,1-2H3,(H,19,20)(H,21,24)/b13-9-
InChIKeyRIXFEKQXZVJGNE-LCYFTJDESA-N
MW405.43 g/mol
LogP2.67
Rot. Bonds8

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

ethyl 2-[[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 44783243) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is ethyl 2-[[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID44783243
Molecular FormulaC18H19N3O6S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC Nameethyl 2-[[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N/C=C(\NC(=O)OCc2ccccc2)C(=O)OC)n1
InChIInChI=1S/C18H19N3O6S/c1-3-26-16(23)14-11-28-17(20-14)19-9-13(15(22)25-2)21-18(24)27-10-12-7-5-4-6-8-12/h4-9,11H,3,10H2,1-2H3,(H,19,20)(H,21,24)/b13-9-
InChIKeyRIXFEKQXZVJGNE-LCYFTJDESA-N
XLogP2.67
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]amino]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

ethyl (Z)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]but-2-enoate
CID 169435852
ethyl 2-anilino-1,3-thiazole-4-carboxylate
CID 15053537
ethyl 2-[(3R)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoyl]-1,3-thiazole-4-carboxylate
CID 10272579
ethyl 2-[1-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]ethyl]-1,3-thiazole-4-carboxylate
CID 10049321
methyl (Z)-3-(4-methylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 86604643
ethyl 2-(phenylmethoxymethyl)-1,3-thiazole-4-carboxylate
CID 137320111
5-ethoxy-5-oxo-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]pent-2-enoic acid
CID 131866101
ethyl 2-[4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
CID 67430551
ethyl 2-[[(2S)-2-(phenylmethoxycarbonylamino)-6-(sulfamoylamino)hexanoyl]amino]-1,3-thiazole-4-carboxylate
CID 44572405
N-benzyl-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)methanimine oxide
CID 11543841
ethyl 2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 51205241
dimethyl (E)-2-(phenylmethoxycarbonylamino)hex-2-enedioate
CID 15125985

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]amino]-1,3-thiazole-4-carboxylate (CID 44783243) is ethyl 2-[[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(N/C=C(\NC(=O)OCc2ccccc2)C(=O)OC)n1.
What is the InChIKey of ethyl 2-[[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is RIXFEKQXZVJGNE-LCYFTJDESA-N. The full InChI is InChI=1S/C18H19N3O6S/c1-3-26-16(23)14-11-28-17(20-14)19-9-13(15(22)25-2)21-18(24)27-10-12-7-5-4-6-8-12/h4-9,11H,3,10H2,1-2H3,(H,19,20)(H,21,24)/b13-9-.
What are the key properties of ethyl 2-[[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 405.43 g/mol, XLogP of 2.67, 8 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-(phenylmethoxycarbonylamino)prop-1-enyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 44783243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).