ethyl 2-[2-(2-methylsulfanylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate

C22H24N2O3S2 — CID 40951838

IUPACethyl 2-[2-(2-methylsulfanylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccccc2SC)sc2cc(C(C)C)ccc21
InChIInChI=1S/C22H24N2O3S2/c1-5-27-20(25)13-24-17-11-10-15(14(2)3)12-19(17)29-22(24)23-21(26)16-8-6-7-9-18(16)28-4/h6-12,14H,5,13H2,1-4H3/b23-22-
InChIKeyLTRGTQDQGOJKDK-FCQUAONHSA-N
MW428.58 g/mol
LogP4.85
Rot. Bonds6

About ethyl 2-[2-(2-methylsulfanylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-(2-methylsulfanylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate (PubChem CID 40951838) has the molecular formula C22H24N2O3S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is ethyl 2-[2-(2-methylsulfanylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-methylsulfanylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
PubChem CID40951838
Molecular FormulaC22H24N2O3S2
Molecular Weight428.58 g/mol
Exact Mass428.12
IUPAC Nameethyl 2-[2-(2-methylsulfanylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccccc2SC)sc2cc(C(C)C)ccc21
InChIInChI=1S/C22H24N2O3S2/c1-5-27-20(25)13-24-17-11-10-15(14(2)3)12-19(17)29-22(24)23-21(26)16-8-6-7-9-18(16)28-4/h6-12,14H,5,13H2,1-4H3/b23-22-
InChIKeyLTRGTQDQGOJKDK-FCQUAONHSA-N
XLogP4.85
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-(2-methylsulfanylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-(2,4-dimethylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997398
2-methylsulfanyl-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43980772
ethyl 2-[2-(2-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 42524355
ethyl 2-[2-(4-methoxybenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997194
ethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997282
ethyl 2-[6-bromo-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4087161
ethyl 2-[2-(2-bromobenzoyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 5081653
ethyl 2-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40508543
methyl 2-[5,6-dimethoxy-2-(2-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40951843
ethyl 3-methyl-2-(2-methylsulfanylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 40694898
ethyl 2-[2-(2-benzylsulfonylacetyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 42523778
ethyl 2-[2-[2-(2,5-dimethylphenyl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 43942394

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-methylsulfanylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(2-methylsulfanylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate (CID 40951838) is ethyl 2-[2-(2-methylsulfanylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(2-methylsulfanylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(2-methylsulfanylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccccc2SC)sc2cc(C(C)C)ccc21.
What is the InChIKey of ethyl 2-[2-(2-methylsulfanylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is LTRGTQDQGOJKDK-FCQUAONHSA-N. The full InChI is InChI=1S/C22H24N2O3S2/c1-5-27-20(25)13-24-17-11-10-15(14(2)3)12-19(17)29-22(24)23-21(26)16-8-6-7-9-18(16)28-4/h6-12,14H,5,13H2,1-4H3/b23-22-.
What are the key properties of ethyl 2-[2-(2-methylsulfanylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-(2-methylsulfanylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 428.58 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-methylsulfanylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40951838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).