ethyl 2-[5-[(3,5-dichlorophenyl)iminomethyl]imidazo[2,1-b][1,3]thiazol-6-yl]sulfanylacetate

C16H13Cl2N3O2S2 — CID 2746117

IUPACethyl 2-[5-[(3,5-dichlorophenyl)iminomethyl]imidazo[2,1-b][1,3]thiazol-6-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc2sccn2c1/C=N/c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H13Cl2N3O2S2/c1-2-23-14(22)9-25-15-13(21-3-4-24-16(21)20-15)8-19-12-6-10(17)5-11(18)7-12/h3-8H,2,9H2,1H3/b19-8+
InChIKeyUIFNKJBDEHFZIC-UFWORHAWSA-N
MW414.34 g/mol
LogP5.11
Rot. Bonds6

About ethyl 2-[5-[(3,5-dichlorophenyl)iminomethyl]imidazo[2,1-b][1,3]thiazol-6-yl]sulfanylacetate

ethyl 2-[5-[(3,5-dichlorophenyl)iminomethyl]imidazo[2,1-b][1,3]thiazol-6-yl]sulfanylacetate (PubChem CID 2746117) has the molecular formula C16H13Cl2N3O2S2 and a molecular weight of 414.34 g/mol. Its IUPAC name is ethyl 2-[5-[(3,5-dichlorophenyl)iminomethyl]imidazo[2,1-b][1,3]thiazol-6-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[5-[(3,5-dichlorophenyl)iminomethyl]imidazo[2,1-b][1,3]thiazol-6-yl]sulfanylacetate
PubChem CID2746117
Molecular FormulaC16H13Cl2N3O2S2
Molecular Weight414.34 g/mol
Exact Mass412.98
IUPAC Nameethyl 2-[5-[(3,5-dichlorophenyl)iminomethyl]imidazo[2,1-b][1,3]thiazol-6-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc2sccn2c1/C=N/c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H13Cl2N3O2S2/c1-2-23-14(22)9-25-15-13(21-3-4-24-16(21)20-15)8-19-12-6-10(17)5-11(18)7-12/h3-8H,2,9H2,1H3/b19-8+
InChIKeyUIFNKJBDEHFZIC-UFWORHAWSA-N
XLogP5.11
TPSA55.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.34
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(3,5-dichlorophenyl)iminomethyl]imidazo[2,1-b][1,3]thiazol-6-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[5-[(3,5-dichlorophenyl)iminomethyl]imidazo[2,1-b][1,3]thiazol-6-yl]sulfanylacetate (CID 2746117) is ethyl 2-[5-[(3,5-dichlorophenyl)iminomethyl]imidazo[2,1-b][1,3]thiazol-6-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[5-[(3,5-dichlorophenyl)iminomethyl]imidazo[2,1-b][1,3]thiazol-6-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[5-[(3,5-dichlorophenyl)iminomethyl]imidazo[2,1-b][1,3]thiazol-6-yl]sulfanylacetate is CCOC(=O)CSc1nc2sccn2c1/C=N/c1cc(Cl)cc(Cl)c1.
What is the InChIKey of ethyl 2-[5-[(3,5-dichlorophenyl)iminomethyl]imidazo[2,1-b][1,3]thiazol-6-yl]sulfanylacetate?
The InChIKey is UIFNKJBDEHFZIC-UFWORHAWSA-N. The full InChI is InChI=1S/C16H13Cl2N3O2S2/c1-2-23-14(22)9-25-15-13(21-3-4-24-16(21)20-15)8-19-12-6-10(17)5-11(18)7-12/h3-8H,2,9H2,1H3/b19-8+.
What are the key properties of ethyl 2-[5-[(3,5-dichlorophenyl)iminomethyl]imidazo[2,1-b][1,3]thiazol-6-yl]sulfanylacetate?
ethyl 2-[5-[(3,5-dichlorophenyl)iminomethyl]imidazo[2,1-b][1,3]thiazol-6-yl]sulfanylacetate has a molecular weight of 414.34 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(3,5-dichlorophenyl)iminomethyl]imidazo[2,1-b][1,3]thiazol-6-yl]sulfanylacetate is sourced from PubChem (CID 2746117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).