ethyl 2-[2-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate

C17H19N3O5S2 — CID 8590609

IUPACethyl 2-[2-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(SCC(=O)Nc2c([N+](=O)[O-])ccc(C)c2C)n1
InChIInChI=1S/C17H19N3O5S2/c1-4-25-15(22)7-12-8-26-17(18-12)27-9-14(21)19-16-11(3)10(2)5-6-13(16)20(23)24/h5-6,8H,4,7,9H2,1-3H3,(H,19,21)
InChIKeySDFZKMDCDDSFCD-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.50
Rot. Bonds8

About ethyl 2-[2-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate (PubChem CID 8590609) has the molecular formula C17H19N3O5S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is ethyl 2-[2-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
PubChem CID8590609
Molecular FormulaC17H19N3O5S2
Molecular Weight409.49 g/mol
Exact Mass409.08
IUPAC Nameethyl 2-[2-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(SCC(=O)Nc2c([N+](=O)[O-])ccc(C)c2C)n1
InChIInChI=1S/C17H19N3O5S2/c1-4-25-15(22)7-12-8-26-17(18-12)27-9-14(21)19-16-11(3)10(2)5-6-13(16)20(23)24/h5-6,8H,4,7,9H2,1-3H3,(H,19,21)
InChIKeySDFZKMDCDDSFCD-UHFFFAOYSA-N
XLogP3.50
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8606201
ethyl 2-[2-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8014346
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
CID 8816417
ethyl 2-[2-[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 25102654
ethyl 2-[2-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8581482
ethyl 2-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 2453711
ethyl 2-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 4788075
N-(2,3-dimethyl-6-nitrophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7362605
N-(2,3-dimethyl-6-nitrophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16959186
ethyl 2-[2-[2-[(4,5-dimethyl-1-oxo-2H-furo[3,4-d]pyridazin-7-yl)amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 25162583
N-(2,3-dimethyl-6-nitrophenyl)-2-hydroxyacetamide
CID 16769548
ethyl 2-[2-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 3585242

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate (CID 8590609) is ethyl 2-[2-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(SCC(=O)Nc2c([N+](=O)[O-])ccc(C)c2C)n1.
What is the InChIKey of ethyl 2-[2-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
The InChIKey is SDFZKMDCDDSFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S2/c1-4-25-15(22)7-12-8-26-17(18-12)27-9-14(21)19-16-11(3)10(2)5-6-13(16)20(23)24/h5-6,8H,4,7,9H2,1-3H3,(H,19,21).
What are the key properties of ethyl 2-[2-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate has a molecular weight of 409.49 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 8590609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).