methyl N-[2-oxo-2-[[2-(2-thiophen-3-ylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate

C17H17N3O3S3 — CID 3387440

IUPACmethyl N-[2-oxo-2-[[2-(2-thiophen-3-ylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate
SMILESCOC(=O)NCC(=O)Nc1ccc2nc(SCCc3ccsc3)sc2c1
InChIInChI=1S/C17H17N3O3S3/c1-23-16(22)18-9-15(21)19-12-2-3-13-14(8-12)26-17(20-13)25-7-5-11-4-6-24-10-11/h2-4,6,8,10H,5,7,9H2,1H3,(H,18,22)(H,19,21)
InChIKeyFKYZZEDFJHRWMM-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.99
Rot. Bonds7

About methyl N-[2-oxo-2-[[2-(2-thiophen-3-ylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate

methyl N-[2-oxo-2-[[2-(2-thiophen-3-ylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate (PubChem CID 3387440) has the molecular formula C17H17N3O3S3 and a molecular weight of 407.54 g/mol. Its IUPAC name is methyl N-[2-oxo-2-[[2-(2-thiophen-3-ylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-oxo-2-[[2-(2-thiophen-3-ylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate
PubChem CID3387440
Molecular FormulaC17H17N3O3S3
Molecular Weight407.54 g/mol
Exact Mass407.04
IUPAC Namemethyl N-[2-oxo-2-[[2-(2-thiophen-3-ylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate
SMILESCOC(=O)NCC(=O)Nc1ccc2nc(SCCc3ccsc3)sc2c1
InChIInChI=1S/C17H17N3O3S3/c1-23-16(22)18-9-15(21)19-12-2-3-13-14(8-12)26-17(20-13)25-7-5-11-4-6-24-10-11/h2-4,6,8,10H,5,7,9H2,1H3,(H,18,22)(H,19,21)
InChIKeyFKYZZEDFJHRWMM-UHFFFAOYSA-N
XLogP3.99
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl N-[2-oxo-2-[[2-(2-thiophen-3-ylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate with MolForge

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Related Compounds

methyl N-[2-oxo-2-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate
CID 3689879
3-oxo-N-[2-(2-thiophen-3-ylethylsulfanyl)-1,3-benzothiazol-6-yl]-1,2-dihydroindene-1-carboxamide
CID 3856291
N-(2-methyl-1,3-benzothiazol-6-yl)-2-thiophen-3-ylacetamide
CID 2550244
3-amino-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide
CID 165354359
N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-N'-(4-methyl-2-pyridinyl)butanediamide
CID 3743268
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-phenylacetamide
CID 959132
2-[(4-fluorophenyl)methylcarbamoylamino]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)acetamide
CID 24607672
N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 23613262
3,4-dimethyl-N-[2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]benzamide
CID 26850823
2-(3-methyl-1,2-oxazol-5-yl)-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide
CID 3731022
methyl N-[2-[(6-butyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]carbamate
CID 60529886
ethyl 2-[[6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 23613268

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-oxo-2-[[2-(2-thiophen-3-ylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate?
The IUPAC name of methyl N-[2-oxo-2-[[2-(2-thiophen-3-ylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate (CID 3387440) is methyl N-[2-oxo-2-[[2-(2-thiophen-3-ylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-oxo-2-[[2-(2-thiophen-3-ylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate?
The canonical SMILES for methyl N-[2-oxo-2-[[2-(2-thiophen-3-ylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate is COC(=O)NCC(=O)Nc1ccc2nc(SCCc3ccsc3)sc2c1.
What is the InChIKey of methyl N-[2-oxo-2-[[2-(2-thiophen-3-ylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate?
The InChIKey is FKYZZEDFJHRWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S3/c1-23-16(22)18-9-15(21)19-12-2-3-13-14(8-12)26-17(20-13)25-7-5-11-4-6-24-10-11/h2-4,6,8,10H,5,7,9H2,1H3,(H,18,22)(H,19,21).
What are the key properties of methyl N-[2-oxo-2-[[2-(2-thiophen-3-ylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate?
methyl N-[2-oxo-2-[[2-(2-thiophen-3-ylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate has a molecular weight of 407.54 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-oxo-2-[[2-(2-thiophen-3-ylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate is sourced from PubChem (CID 3387440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).