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

C14H14F3N3O3S2 — CID 3689879

IUPACmethyl N-[2-oxo-2-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate
SMILESCOC(=O)NCC(=O)Nc1ccc2nc(SCCC(F)(F)F)sc2c1
InChIInChI=1S/C14H14F3N3O3S2/c1-23-12(22)18-7-11(21)19-8-2-3-9-10(6-8)25-13(20-9)24-5-4-14(15,16)17/h2-3,6H,4-5,7H2,1H3,(H,18,22)(H,19,21)
InChIKeyCTPPULNWKGWNMR-UHFFFAOYSA-N
MW393.41 g/mol
LogP3.64
Rot. Bonds6

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

methyl N-[2-oxo-2-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate (PubChem CID 3689879) has the molecular formula C14H14F3N3O3S2 and a molecular weight of 393.41 g/mol. Its IUPAC name is methyl N-[2-oxo-2-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-oxo-2-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate
PubChem CID3689879
Molecular FormulaC14H14F3N3O3S2
Molecular Weight393.41 g/mol
Exact Mass393.04
IUPAC Namemethyl N-[2-oxo-2-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate
SMILESCOC(=O)NCC(=O)Nc1ccc2nc(SCCC(F)(F)F)sc2c1
InChIInChI=1S/C14H14F3N3O3S2/c1-23-12(22)18-7-11(21)19-8-2-3-9-10(6-8)25-13(20-9)24-5-4-14(15,16)17/h2-3,6H,4-5,7H2,1H3,(H,18,22)(H,19,21)
InChIKeyCTPPULNWKGWNMR-UHFFFAOYSA-N
XLogP3.64
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[2-oxo-2-[[2-(2-thiophen-3-ylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate
CID 3387440
N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]thiadiazole-4-carboxamide
CID 4584857
2-formamido-4-methylsulfanyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]butanamide
CID 3686055
N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-N'-(4-methyl-2-pyridinyl)butanediamide
CID 3743268
ethyl 2-[3-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-2-pyridinyl]acetate
CID 4645054
2-chloro-4-methylsulfonyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 3809520
3-(2-oxo-1,3-benzoxazol-3-yl)-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]propanamide
CID 3747713
2-[2-(3-cyanoanilino)-2-oxoethoxy]-N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 3673645
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]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide
CID 3870786
N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-5-methylsulfonylthiophene-2-carboxamide
CID 3412229
2-[(4-fluorophenyl)methylcarbamoylamino]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)acetamide
CID 24607672

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-oxo-2-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate?
The IUPAC name of methyl N-[2-oxo-2-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate (CID 3689879) is methyl N-[2-oxo-2-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-oxo-2-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate?
The canonical SMILES for methyl N-[2-oxo-2-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate is COC(=O)NCC(=O)Nc1ccc2nc(SCCC(F)(F)F)sc2c1.
What is the InChIKey of methyl N-[2-oxo-2-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate?
The InChIKey is CTPPULNWKGWNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O3S2/c1-23-12(22)18-7-11(21)19-8-2-3-9-10(6-8)25-13(20-9)24-5-4-14(15,16)17/h2-3,6H,4-5,7H2,1H3,(H,18,22)(H,19,21).
What are the key properties of methyl N-[2-oxo-2-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate?
methyl N-[2-oxo-2-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate has a molecular weight of 393.41 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-oxo-2-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate is sourced from PubChem (CID 3689879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).