methyl (2S)-2-[[(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-3-hydroxypropanoate

C18H19N3O5S — CID 9277913

IUPACmethyl (2S)-2-[[(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC(=O)/C=C/c1csc(N(C(C)=O)c2ccccc2)n1
InChIInChI=1S/C18H19N3O5S/c1-12(23)21(14-6-4-3-5-7-14)18-19-13(11-27-18)8-9-16(24)20-15(10-22)17(25)26-2/h3-9,11,15,22H,10H2,1-2H3,(H,20,24)/b9-8+/t15-/m0/s1
InChIKeyIGLFMEJJZXSLPF-HVHJFMEUSA-N
MW389.43 g/mol
LogP1.49
Rot. Bonds7

About methyl (2S)-2-[[(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-3-hydroxypropanoate

methyl (2S)-2-[[(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-3-hydroxypropanoate (PubChem CID 9277913) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is methyl (2S)-2-[[(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-3-hydroxypropanoate
PubChem CID9277913
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Namemethyl (2S)-2-[[(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC(=O)/C=C/c1csc(N(C(C)=O)c2ccccc2)n1
InChIInChI=1S/C18H19N3O5S/c1-12(23)21(14-6-4-3-5-7-14)18-19-13(11-27-18)8-9-16(24)20-15(10-22)17(25)26-2/h3-9,11,15,22H,10H2,1-2H3,(H,20,24)/b9-8+/t15-/m0/s1
InChIKeyIGLFMEJJZXSLPF-HVHJFMEUSA-N
XLogP1.49
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 methyl (2S)-2-[[(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-[[(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-3-hydroxypropanoate (CID 9277913) is methyl (2S)-2-[[(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-[[(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-[[(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-3-hydroxypropanoate is COC(=O)[C@H](CO)NC(=O)/C=C/c1csc(N(C(C)=O)c2ccccc2)n1.
What is the InChIKey of methyl (2S)-2-[[(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-3-hydroxypropanoate?
The InChIKey is IGLFMEJJZXSLPF-HVHJFMEUSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-12(23)21(14-6-4-3-5-7-14)18-19-13(11-27-18)8-9-16(24)20-15(10-22)17(25)26-2/h3-9,11,15,22H,10H2,1-2H3,(H,20,24)/b9-8+/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[[(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-3-hydroxypropanoate?
methyl (2S)-2-[[(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-3-hydroxypropanoate has a molecular weight of 389.43 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 9277913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).