methyl 4-[[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate

C20H20N2O4S2 — CID 41124918

IUPACmethyl 4-[[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)/N=c2\sc3cc(OC)ccc3n2CCSC)cc1
InChIInChI=1S/C20H20N2O4S2/c1-25-15-8-9-16-17(12-15)28-20(22(16)10-11-27-3)21-18(23)13-4-6-14(7-5-13)19(24)26-2/h4-9,12H,10-11H2,1-3H3/b21-20-
InChIKeyXFSUBKTZDCICLY-MRCUWXFGSA-N
MW416.52 g/mol
LogP3.60
Rot. Bonds6

About methyl 4-[[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate

methyl 4-[[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate (PubChem CID 41124918) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is methyl 4-[[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
PubChem CID41124918
Molecular FormulaC20H20N2O4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC Namemethyl 4-[[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)/N=c2\sc3cc(OC)ccc3n2CCSC)cc1
InChIInChI=1S/C20H20N2O4S2/c1-25-15-8-9-16-17(12-15)28-20(22(16)10-11-27-3)21-18(23)13-4-6-14(7-5-13)19(24)26-2/h4-9,12H,10-11H2,1-3H3/b21-20-
InChIKeyXFSUBKTZDCICLY-MRCUWXFGSA-N
XLogP3.60
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 ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate with MolForge

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Related Compounds

N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-propan-2-yloxybenzamide
CID 41124938
methyl 2-benzoylimino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 40699993
methyl 4-[(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 5183743
4-benzoyl-N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 30680492
methyl 2-(3-methylbenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 40699995
4-ethoxy-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41124816
methyl 2-acetylimino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125288
N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-methoxybenzamide
CID 40699905
N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1,5-dimethylpyrazole-3-carboxamide
CID 16952498
ethyl 2-(4-ethoxybenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125445
2,4-dichloro-N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41124888
N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-methyl-1,2-oxazole-5-carboxamide
CID 16880162

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate (CID 41124918) is methyl 4-[[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)/N=c2\sc3cc(OC)ccc3n2CCSC)cc1.
What is the InChIKey of methyl 4-[[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate?
The InChIKey is XFSUBKTZDCICLY-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c1-25-15-8-9-16-17(12-15)28-20(22(16)10-11-27-3)21-18(23)13-4-6-14(7-5-13)19(24)26-2/h4-9,12H,10-11H2,1-3H3/b21-20-.
What are the key properties of methyl 4-[[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate?
methyl 4-[[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate has a molecular weight of 416.52 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate is sourced from PubChem (CID 41124918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).