methyl 2-[2-(4-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate

C19H18N2O3S2 — CID 40697559

IUPACmethyl 2-[2-(4-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCSc1ccc(C(=O)/N=c2\sc3ccccc3n2CC(=O)OC)cc1
InChIInChI=1S/C19H18N2O3S2/c1-3-25-14-10-8-13(9-11-14)18(23)20-19-21(12-17(22)24-2)15-6-4-5-7-16(15)26-19/h4-11H,3,12H2,1-2H3/b20-19-
InChIKeyDSIOKBLCEOZIMI-VXPUYCOJSA-N
MW386.50 g/mol
LogP3.73
Rot. Bonds5

About methyl 2-[2-(4-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(4-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 40697559) has the molecular formula C19H18N2O3S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is methyl 2-[2-(4-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID40697559
Molecular FormulaC19H18N2O3S2
Molecular Weight386.50 g/mol
Exact Mass386.08
IUPAC Namemethyl 2-[2-(4-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCSc1ccc(C(=O)/N=c2\sc3ccccc3n2CC(=O)OC)cc1
InChIInChI=1S/C19H18N2O3S2/c1-3-25-14-10-8-13(9-11-14)18(23)20-19-21(12-17(22)24-2)15-6-4-5-7-16(15)26-19/h4-11H,3,12H2,1-2H3/b20-19-
InChIKeyDSIOKBLCEOZIMI-VXPUYCOJSA-N
XLogP3.73
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41005255
methyl 2-[2-(4-butoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4074191
methyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3682903
methyl 4-[(3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 4638674
methyl 2-[2-[4-(dipropylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 4131202
methyl 2-[2-(3-ethylsulfanylbenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 40697541
methyl 2-[2-(2-ethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43939814
methyl 2-[2-[4-[benzyl(ethyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3397967
methyl 2-(2-dichlorophosphanylimino-1,3-benzothiazol-3-yl)acetate
CID 23413352
ethyl 2-[2-(4-ethylsulfanylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851664
N-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzamide
CID 4064574
methyl 3-[2-(4-ethoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8611880

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(4-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 40697559) is methyl 2-[2-(4-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(4-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(4-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is CCSc1ccc(C(=O)/N=c2\sc3ccccc3n2CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[2-(4-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is DSIOKBLCEOZIMI-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H18N2O3S2/c1-3-25-14-10-8-13(9-11-14)18(23)20-19-21(12-17(22)24-2)15-6-4-5-7-16(15)26-19/h4-11H,3,12H2,1-2H3/b20-19-.
What are the key properties of methyl 2-[2-(4-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(4-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 386.50 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40697559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).