ethyl 2-[4,6-dimethyl-2-(2-methylquinoline-6-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

C24H23N3O3S — CID 41204509

IUPACethyl 2-[4,6-dimethyl-2-(2-methylquinoline-6-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc3nc(C)ccc3c2)sc2cc(C)cc(C)c21
InChIInChI=1S/C24H23N3O3S/c1-5-30-21(28)13-27-22-15(3)10-14(2)11-20(22)31-24(27)26-23(29)18-8-9-19-17(12-18)7-6-16(4)25-19/h6-12H,5,13H2,1-4H3/b26-24-
InChIKeyIUWWGEDRTVAVQS-LCUIJRPUSA-N
MW433.53 g/mol
LogP4.48
Rot. Bonds4

About ethyl 2-[4,6-dimethyl-2-(2-methylquinoline-6-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[4,6-dimethyl-2-(2-methylquinoline-6-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 41204509) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is ethyl 2-[4,6-dimethyl-2-(2-methylquinoline-6-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4,6-dimethyl-2-(2-methylquinoline-6-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID41204509
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Nameethyl 2-[4,6-dimethyl-2-(2-methylquinoline-6-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc3nc(C)ccc3c2)sc2cc(C)cc(C)c21
InChIInChI=1S/C24H23N3O3S/c1-5-30-21(28)13-27-22-15(3)10-14(2)11-20(22)31-24(27)26-23(29)18-8-9-19-17(12-18)7-6-16(4)25-19/h6-12H,5,13H2,1-4H3/b26-24-
InChIKeyIUWWGEDRTVAVQS-LCUIJRPUSA-N
XLogP4.48
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4,6-dimethyl-2-(2-methylquinoline-6-carbonyl)imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 43941612
ethyl 2-[4,6-dimethyl-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 7153512
ethyl 2-[4,6-dimethyl-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204134
ethyl 2-[4,6-dimethyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204103
ethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41204117
ethyl 2-[4-chloro-2-(3-chlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203652
N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-2-methylquinoline-6-carboxamide
CID 7154246
ethyl 2-[5-chloro-2-(3,4-dimethylbenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41204046
ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4595161
ethyl 2-[2-(2,5-dimethylbenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41204487
ethyl 2-[4,5-dichloro-2-(3-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203607
ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41204218

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,6-dimethyl-2-(2-methylquinoline-6-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[4,6-dimethyl-2-(2-methylquinoline-6-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (CID 41204509) is ethyl 2-[4,6-dimethyl-2-(2-methylquinoline-6-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4,6-dimethyl-2-(2-methylquinoline-6-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[4,6-dimethyl-2-(2-methylquinoline-6-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc3nc(C)ccc3c2)sc2cc(C)cc(C)c21.
What is the InChIKey of ethyl 2-[4,6-dimethyl-2-(2-methylquinoline-6-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is IUWWGEDRTVAVQS-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-5-30-21(28)13-27-22-15(3)10-14(2)11-20(22)31-24(27)26-23(29)18-8-9-19-17(12-18)7-6-16(4)25-19/h6-12H,5,13H2,1-4H3/b26-24-.
What are the key properties of ethyl 2-[4,6-dimethyl-2-(2-methylquinoline-6-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[4,6-dimethyl-2-(2-methylquinoline-6-carbonyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 433.53 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,6-dimethyl-2-(2-methylquinoline-6-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41204509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).