ethyl 3-(2-ethoxy-2-oxoethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate

C26H30N2O6S — CID 4188815

IUPACethyl 3-(2-ethoxy-2-oxoethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCCCCCOc1ccc(C(=O)/N=c2\sc3cc(C(=O)OCC)ccc3n2CC(=O)OCC)cc1
InChIInChI=1S/C26H30N2O6S/c1-4-7-8-15-34-20-12-9-18(10-13-20)24(30)27-26-28(17-23(29)32-5-2)21-14-11-19(16-22(21)35-26)25(31)33-6-3/h9-14,16H,4-8,15,17H2,1-3H3/b27-26-
InChIKeyFAQDRPZMDLZSOI-RQZHXJHFSA-N
MW498.60 g/mol
LogP4.75
Rot. Bonds11

About ethyl 3-(2-ethoxy-2-oxoethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate

ethyl 3-(2-ethoxy-2-oxoethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate (PubChem CID 4188815) has the molecular formula C26H30N2O6S and a molecular weight of 498.60 g/mol. Its IUPAC name is ethyl 3-(2-ethoxy-2-oxoethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-ethoxy-2-oxoethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
PubChem CID4188815
Molecular FormulaC26H30N2O6S
Molecular Weight498.60 g/mol
Exact Mass498.18
IUPAC Nameethyl 3-(2-ethoxy-2-oxoethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCCCCCOc1ccc(C(=O)/N=c2\sc3cc(C(=O)OCC)ccc3n2CC(=O)OCC)cc1
InChIInChI=1S/C26H30N2O6S/c1-4-7-8-15-34-20-12-9-18(10-13-20)24(30)27-26-28(17-23(29)32-5-2)21-14-11-19(16-22(21)35-26)25(31)33-6-3/h9-14,16H,4-8,15,17H2,1-3H3/b27-26-
InChIKeyFAQDRPZMDLZSOI-RQZHXJHFSA-N
XLogP4.75
TPSA96.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(4-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 4146724
ethyl 3-(2-methylsulfanylethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 30680478
ethyl 2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4196231
methyl 3-(2-ethoxy-2-oxoethyl)-2-(4-fluorobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4673497
methyl 2-(4-chlorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4148618
ethyl 2-[6-methoxy-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4108676
methyl 2-(4-butoxybenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3443172
ethyl 2-(4-ethoxybenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125445
ethyl 2-[6-fluoro-2-(4-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5102954
ethyl 3-ethyl-2-(4-fluorobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4188249
methyl 3-(2-ethoxy-2-oxoethyl)-2-(3-methylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4654101
ethyl 2-(4-ethylsulfonylbenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 41005253

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-ethoxy-2-oxoethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 3-(2-ethoxy-2-oxoethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate (CID 4188815) is ethyl 3-(2-ethoxy-2-oxoethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 3-(2-ethoxy-2-oxoethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 3-(2-ethoxy-2-oxoethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate is CCCCCOc1ccc(C(=O)/N=c2\sc3cc(C(=O)OCC)ccc3n2CC(=O)OCC)cc1.
What is the InChIKey of ethyl 3-(2-ethoxy-2-oxoethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The InChIKey is FAQDRPZMDLZSOI-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H30N2O6S/c1-4-7-8-15-34-20-12-9-18(10-13-20)24(30)27-26-28(17-23(29)32-5-2)21-14-11-19(16-22(21)35-26)25(31)33-6-3/h9-14,16H,4-8,15,17H2,1-3H3/b27-26-.
What are the key properties of ethyl 3-(2-ethoxy-2-oxoethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate?
ethyl 3-(2-ethoxy-2-oxoethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 498.60 g/mol, XLogP of 4.75, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-ethoxy-2-oxoethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4188815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).