methyl 3-ethyl-2-(3-ethylsulfanylbenzoyl)imino-1,3-benzothiazole-6-carboxylate

C20H20N2O3S2 — CID 42524439

IUPACmethyl 3-ethyl-2-(3-ethylsulfanylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCCSc1cccc(C(=O)/N=c2\sc3cc(C(=O)OC)ccc3n2CC)c1
InChIInChI=1S/C20H20N2O3S2/c1-4-22-16-10-9-14(19(24)25-3)12-17(16)27-20(22)21-18(23)13-7-6-8-15(11-13)26-5-2/h6-12H,4-5H2,1-3H3/b21-20-
InChIKeyQWKZQCKJGXOVFM-MRCUWXFGSA-N
MW400.53 g/mol
LogP4.36
Rot. Bonds5

About methyl 3-ethyl-2-(3-ethylsulfanylbenzoyl)imino-1,3-benzothiazole-6-carboxylate

methyl 3-ethyl-2-(3-ethylsulfanylbenzoyl)imino-1,3-benzothiazole-6-carboxylate (PubChem CID 42524439) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is methyl 3-ethyl-2-(3-ethylsulfanylbenzoyl)imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethyl-2-(3-ethylsulfanylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
PubChem CID42524439
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC Namemethyl 3-ethyl-2-(3-ethylsulfanylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCCSc1cccc(C(=O)/N=c2\sc3cc(C(=O)OC)ccc3n2CC)c1
InChIInChI=1S/C20H20N2O3S2/c1-4-22-16-10-9-14(19(24)25-3)12-17(16)27-20(22)21-18(23)13-7-6-8-15(11-13)26-5-2/h6-12H,4-5H2,1-3H3/b21-20-
InChIKeyQWKZQCKJGXOVFM-MRCUWXFGSA-N
XLogP4.36
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-ethyl-2-(3-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4112256
methyl 2-[2-(3-ethylsulfanylbenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 40697541
methyl 2-(4-chlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 4131727
3-ethylsulfanyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41004977
methyl 2-(2,5-dichlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 4638675
methyl 2-(3-methylbenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 40699995
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide
CID 42524476
methyl 4-[(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 3577819
methyl 3-(2-ethoxy-2-oxoethyl)-2-(3-methylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4654101
ethyl 2-(4-ethylsulfanylbenzoyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 41005163
N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide
CID 42524449
methyl 4-[(3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 4638674

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-2-(3-ethylsulfanylbenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 3-ethyl-2-(3-ethylsulfanylbenzoyl)imino-1,3-benzothiazole-6-carboxylate (CID 42524439) is methyl 3-ethyl-2-(3-ethylsulfanylbenzoyl)imino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 3-ethyl-2-(3-ethylsulfanylbenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 3-ethyl-2-(3-ethylsulfanylbenzoyl)imino-1,3-benzothiazole-6-carboxylate is CCSc1cccc(C(=O)/N=c2\sc3cc(C(=O)OC)ccc3n2CC)c1.
What is the InChIKey of methyl 3-ethyl-2-(3-ethylsulfanylbenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The InChIKey is QWKZQCKJGXOVFM-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c1-4-22-16-10-9-14(19(24)25-3)12-17(16)27-20(22)21-18(23)13-7-6-8-15(11-13)26-5-2/h6-12H,4-5H2,1-3H3/b21-20-.
What are the key properties of methyl 3-ethyl-2-(3-ethylsulfanylbenzoyl)imino-1,3-benzothiazole-6-carboxylate?
methyl 3-ethyl-2-(3-ethylsulfanylbenzoyl)imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 400.53 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-2-(3-ethylsulfanylbenzoyl)imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 42524439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).