ethane;ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate

C10H15NO2S — CID 145121193

IUPACethane;ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate
SMILESCC.CCOC(=O)/C=C/c1nccs1
InChIInChI=1S/C8H9NO2S.C2H6/c1-2-11-8(10)4-3-7-9-5-6-12-7;1-2/h3-6H,2H2,1H3;1-2H3/b4-3+;
InChIKeyCIANLLSDDRISHY-BJILWQEISA-N
MW213.30 g/mol
LogP2.75
Rot. Bonds3

About ethane;ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate

ethane;ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate (PubChem CID 145121193) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is ethane;ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethane;ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate
PubChem CID145121193
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC Nameethane;ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate
SMILESCC.CCOC(=O)/C=C/c1nccs1
InChIInChI=1S/C8H9NO2S.C2H6/c1-2-11-8(10)4-3-7-9-5-6-12-7;1-2/h3-6H,2H2,1H3;1-2H3/b4-3+;
InChIKeyCIANLLSDDRISHY-BJILWQEISA-N
XLogP2.75
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E,4E,6E)-7-(1,3-thiazol-2-yl)hepta-2,4,6-trienoate
CID 162647645
benzyl 3-(1,3-thiazol-2-yl)prop-2-enoate
CID 131749659
4-(1,3-thiazol-2-yl)but-3-en-2-one
CID 54371892
ethyl (E)-3-(1,3-thiazol-2-ylamino)prop-2-enoate
CID 86748184
2-(4-bromophenoxy)ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate
CID 55994861
(E)-3-(1,3-thiazol-2-yl)(1,2,3-13C3)prop-2-enoic acid
CID 171379273
methyl 3-oxo-5-(1,3-thiazol-2-yl)pent-4-enoate
CID 161276516
ethane;(Z)-2-(1,3-thiazol-2-yl)ethenamine
CID 166455841
ethyl (E)-4-oxo-4-(1,3-thiazol-2-ylamino)but-2-enoate
CID 2106440
ethyl 4-oxo-4-(1,3-thiazol-2-ylamino)but-2-enoate
CID 3119914
(3-bromo-4-methoxyphenyl)methyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate
CID 55995508
ethyl 3-(1,3-thiazol-2-yl)but-2-enoate
CID 171145623

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate?
The IUPAC name of ethane;ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate (CID 145121193) is ethane;ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate.
What is the SMILES notation for ethane;ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate?
The canonical SMILES for ethane;ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate is CC.CCOC(=O)/C=C/c1nccs1.
What is the InChIKey of ethane;ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate?
The InChIKey is CIANLLSDDRISHY-BJILWQEISA-N. The full InChI is InChI=1S/C8H9NO2S.C2H6/c1-2-11-8(10)4-3-7-9-5-6-12-7;1-2/h3-6H,2H2,1H3;1-2H3/b4-3+;.
What are the key properties of ethane;ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate?
ethane;ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate has a molecular weight of 213.30 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 145121193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).