methyl 2-[2-(3-ethylsulfanylbenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate

C20H20N2O4S2 — CID 40697541

IUPACmethyl 2-[2-(3-ethylsulfanylbenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCSc1cccc(C(=O)/N=c2\sc3cc(OC)ccc3n2CC(=O)OC)c1
InChIInChI=1S/C20H20N2O4S2/c1-4-27-15-7-5-6-13(10-15)19(24)21-20-22(12-18(23)26-3)16-9-8-14(25-2)11-17(16)28-20/h5-11H,4,12H2,1-3H3/b21-20-
InChIKeyZVRNDGCVCLZXCF-MRCUWXFGSA-N
MW416.52 g/mol
LogP3.74
Rot. Bonds6

About methyl 2-[2-(3-ethylsulfanylbenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(3-ethylsulfanylbenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 40697541) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is methyl 2-[2-(3-ethylsulfanylbenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3-ethylsulfanylbenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
PubChem CID40697541
Molecular FormulaC20H20N2O4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC Namemethyl 2-[2-(3-ethylsulfanylbenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCSc1cccc(C(=O)/N=c2\sc3cc(OC)ccc3n2CC(=O)OC)c1
InChIInChI=1S/C20H20N2O4S2/c1-4-27-15-7-5-6-13(10-15)19(24)21-20-22(12-18(23)26-3)16-9-8-14(25-2)11-17(16)28-20/h5-11H,4,12H2,1-3H3/b21-20-
InChIKeyZVRNDGCVCLZXCF-MRCUWXFGSA-N
XLogP3.74
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-(3-ethylsulfanylbenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

3-ethylsulfanyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41004977
methyl 2-[2-(3-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 4142709
methyl 3-ethyl-2-(3-ethylsulfanylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 42524439
methyl 2-[6-bromo-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4547054
methyl 2-[6-acetamido-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4688753
methyl 2-[6-methoxy-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 121043402
methyl 2-[6-ethoxy-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4671226
methyl 3-[6-methoxy-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8612382
methyl 2-[6-butyl-2-(3-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43980878
methyl 2-[2-(4-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40697559
methyl 2-[2-(2-chlorobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 3389969
ethyl 2-[6-methoxy-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 4198304

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-ethylsulfanylbenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(3-ethylsulfanylbenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate (CID 40697541) is methyl 2-[2-(3-ethylsulfanylbenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(3-ethylsulfanylbenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(3-ethylsulfanylbenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate is CCSc1cccc(C(=O)/N=c2\sc3cc(OC)ccc3n2CC(=O)OC)c1.
What is the InChIKey of methyl 2-[2-(3-ethylsulfanylbenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?
The InChIKey is ZVRNDGCVCLZXCF-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c1-4-27-15-7-5-6-13(10-15)19(24)21-20-22(12-18(23)26-3)16-9-8-14(25-2)11-17(16)28-20/h5-11H,4,12H2,1-3H3/b21-20-.
What are the key properties of methyl 2-[2-(3-ethylsulfanylbenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(3-ethylsulfanylbenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 416.52 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-ethylsulfanylbenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40697541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).