ethyl 2-(2-propan-2-ylidenehydrazinyl)-1,3-thiazole-4-carboxylate

C9H13N3O2S — CID 2783580

IUPACethyl 2-(2-propan-2-ylidenehydrazinyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NN=C(C)C)n1
InChIInChI=1S/C9H13N3O2S/c1-4-14-8(13)7-5-15-9(10-7)12-11-6(2)3/h5H,4H2,1-3H3,(H,10,12)
InChIKeyPDLFTEDQCBGQJQ-UHFFFAOYSA-N
MW227.29 g/mol
LogP2.13
Rot. Bonds4

About ethyl 2-(2-propan-2-ylidenehydrazinyl)-1,3-thiazole-4-carboxylate

ethyl 2-(2-propan-2-ylidenehydrazinyl)-1,3-thiazole-4-carboxylate (PubChem CID 2783580) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is ethyl 2-(2-propan-2-ylidenehydrazinyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-propan-2-ylidenehydrazinyl)-1,3-thiazole-4-carboxylate
PubChem CID2783580
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Nameethyl 2-(2-propan-2-ylidenehydrazinyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NN=C(C)C)n1
InChIInChI=1S/C9H13N3O2S/c1-4-14-8(13)7-5-15-9(10-7)12-11-6(2)3/h5H,4H2,1-3H3,(H,10,12)
InChIKeyPDLFTEDQCBGQJQ-UHFFFAOYSA-N
XLogP2.13
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 2-(2-propan-2-ylidenehydrazinyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(2-propan-2-ylidenehydrazinyl)-1,3-thiazole-4-carboxylate (CID 2783580) is ethyl 2-(2-propan-2-ylidenehydrazinyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(2-propan-2-ylidenehydrazinyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(2-propan-2-ylidenehydrazinyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NN=C(C)C)n1.
What is the InChIKey of ethyl 2-(2-propan-2-ylidenehydrazinyl)-1,3-thiazole-4-carboxylate?
The InChIKey is PDLFTEDQCBGQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-4-14-8(13)7-5-15-9(10-7)12-11-6(2)3/h5H,4H2,1-3H3,(H,10,12).
What are the key properties of ethyl 2-(2-propan-2-ylidenehydrazinyl)-1,3-thiazole-4-carboxylate?
ethyl 2-(2-propan-2-ylidenehydrazinyl)-1,3-thiazole-4-carboxylate has a molecular weight of 227.29 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-propan-2-ylidenehydrazinyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 2783580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).