ethyl (E)-3-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)prop-2-enoate

C10H9N3O4S — CID 45113540

IUPACethyl (E)-3-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1nc2sccn2c1[N+](=O)[O-]
InChIInChI=1S/C10H9N3O4S/c1-2-17-8(14)4-3-7-9(13(15)16)12-5-6-18-10(12)11-7/h3-6H,2H2,1H3/b4-3+
InChIKeyPWAWRYDOMVUYRM-ONEGZZNKSA-N
MW267.27 g/mol
LogP1.88
Rot. Bonds4

About ethyl (E)-3-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)prop-2-enoate

ethyl (E)-3-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)prop-2-enoate (PubChem CID 45113540) has the molecular formula C10H9N3O4S and a molecular weight of 267.27 g/mol. Its IUPAC name is ethyl (E)-3-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)prop-2-enoate
PubChem CID45113540
Molecular FormulaC10H9N3O4S
Molecular Weight267.27 g/mol
Exact Mass267.03
IUPAC Nameethyl (E)-3-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1nc2sccn2c1[N+](=O)[O-]
InChIInChI=1S/C10H9N3O4S/c1-2-17-8(14)4-3-7-9(13(15)16)12-5-6-18-10(12)11-7/h3-6H,2H2,1H3/b4-3+
InChIKeyPWAWRYDOMVUYRM-ONEGZZNKSA-N
XLogP1.88
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)prop-2-enoate (CID 45113540) is ethyl (E)-3-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)prop-2-enoate is CCOC(=O)/C=C/c1nc2sccn2c1[N+](=O)[O-].
What is the InChIKey of ethyl (E)-3-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)prop-2-enoate?
The InChIKey is PWAWRYDOMVUYRM-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H9N3O4S/c1-2-17-8(14)4-3-7-9(13(15)16)12-5-6-18-10(12)11-7/h3-6H,2H2,1H3/b4-3+.
What are the key properties of ethyl (E)-3-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)prop-2-enoate?
ethyl (E)-3-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)prop-2-enoate has a molecular weight of 267.27 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)prop-2-enoate is sourced from PubChem (CID 45113540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).