ethyl 2-[5-formyl-6-(2-methoxy-5-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetate

C17H15N3O6S — CID 4010343

IUPACethyl 2-[5-formyl-6-(2-methoxy-5-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetate
SMILESCCOC(=O)Cc1cn2c(C=O)c(-c3cc([N+](=O)[O-])ccc3OC)nc2s1
InChIInChI=1S/C17H15N3O6S/c1-3-26-15(22)7-11-8-19-13(9-21)16(18-17(19)27-11)12-6-10(20(23)24)4-5-14(12)25-2/h4-6,8-9H,3,7H2,1-2H3
InChIKeyHQNXVLMZANGKAC-UHFFFAOYSA-N
MW389.39 g/mol
LogP2.90
Rot. Bonds7

About ethyl 2-[5-formyl-6-(2-methoxy-5-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetate

ethyl 2-[5-formyl-6-(2-methoxy-5-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetate (PubChem CID 4010343) has the molecular formula C17H15N3O6S and a molecular weight of 389.39 g/mol. Its IUPAC name is ethyl 2-[5-formyl-6-(2-methoxy-5-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-formyl-6-(2-methoxy-5-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetate
PubChem CID4010343
Molecular FormulaC17H15N3O6S
Molecular Weight389.39 g/mol
Exact Mass389.07
IUPAC Nameethyl 2-[5-formyl-6-(2-methoxy-5-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetate
SMILESCCOC(=O)Cc1cn2c(C=O)c(-c3cc([N+](=O)[O-])ccc3OC)nc2s1
InChIInChI=1S/C17H15N3O6S/c1-3-26-15(22)7-11-8-19-13(9-21)16(18-17(19)27-11)12-6-10(20(23)24)4-5-14(12)25-2/h4-6,8-9H,3,7H2,1-2H3
InChIKeyHQNXVLMZANGKAC-UHFFFAOYSA-N
XLogP2.90
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[6-(5-fluoro-2-methoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate
CID 3325263
ethyl 2-[5-formyl-6-(2-methoxynaphthalen-1-yl)imidazo[2,1-b][1,3]thiazol-2-yl]acetate
CID 3414869
ethyl 2-[6-(5-fluoro-2-phenylmethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate
CID 3966382
ethyl 2-[6-(4-tert-butylphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate
CID 3633850
ethyl 2-[6-(3-bromo-4-phenylmethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate
CID 3642793
ethyl 2-(5-formyl-6-propan-2-ylimidazo[2,1-b][1,3]thiazol-2-yl)acetate
CID 5030828
2-[6-(2-ethoxy-5-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid
CID 4275148
ethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370237
ethyl 4-[(2-methoxy-5-nitrophenyl)methylamino]butanoate
CID 60677428
6-(4-chloro-3-nitrophenyl)-2-propylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 50878439
ethyl 2-(2-formyl-5-methoxy-4-nitrophenyl)acetate
CID 171024460
ethyl 2-[(2-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-enoate
CID 102639117

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-formyl-6-(2-methoxy-5-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-formyl-6-(2-methoxy-5-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetate (CID 4010343) is ethyl 2-[5-formyl-6-(2-methoxy-5-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-formyl-6-(2-methoxy-5-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-formyl-6-(2-methoxy-5-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetate is CCOC(=O)Cc1cn2c(C=O)c(-c3cc([N+](=O)[O-])ccc3OC)nc2s1.
What is the InChIKey of ethyl 2-[5-formyl-6-(2-methoxy-5-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetate?
The InChIKey is HQNXVLMZANGKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O6S/c1-3-26-15(22)7-11-8-19-13(9-21)16(18-17(19)27-11)12-6-10(20(23)24)4-5-14(12)25-2/h4-6,8-9H,3,7H2,1-2H3.
What are the key properties of ethyl 2-[5-formyl-6-(2-methoxy-5-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetate?
ethyl 2-[5-formyl-6-(2-methoxy-5-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetate has a molecular weight of 389.39 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-formyl-6-(2-methoxy-5-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetate is sourced from PubChem (CID 4010343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).