[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl] carbamate

C13H12F3N3O4S — CID 122625133

IUPAC[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl] carbamate
SMILESNC(=O)OCCCC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C13H12F3N3O4S/c14-13(15,16)23-7-3-4-8-9(6-7)24-12(18-8)19-10(20)2-1-5-22-11(17)21/h3-4,6H,1-2,5H2,(H2,17,21)(H,18,19,20)
InChIKeySRCIQHSMKOTWHF-UHFFFAOYSA-N
MW363.32 g/mol
LogP3.01
Rot. Bonds6

About [4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl] carbamate

[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl] carbamate (PubChem CID 122625133) has the molecular formula C13H12F3N3O4S and a molecular weight of 363.32 g/mol. Its IUPAC name is [4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl] carbamate.

Molecular Properties

Compound Name[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl] carbamate
PubChem CID122625133
Molecular FormulaC13H12F3N3O4S
Molecular Weight363.32 g/mol
Exact Mass363.05
IUPAC Name[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl] carbamate
SMILESNC(=O)OCCCC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C13H12F3N3O4S/c14-13(15,16)23-7-3-4-8-9(6-7)24-12(18-8)19-10(20)2-1-5-22-11(17)21/h3-4,6H,1-2,5H2,(H2,17,21)(H,18,19,20)
InChIKeySRCIQHSMKOTWHF-UHFFFAOYSA-N
XLogP3.01
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl] 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

4-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide;hydrochloride
CID 119275202
3-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide;hydrochloride
CID 119275185
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 121230751
4-pyrrolidin-1-yl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 122656794
2-amino-4-methyl-N-[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl]pentanamide
CID 122624911
2-(ethylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 122624925
2-amino-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]propanamide
CID 122625103
4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]but-2-enoic acid
CID 171905318
1-amino-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]cyclobutane-1-carboxamide
CID 122624961
4-chloro-N-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 17244938
(2R)-2-amino-N-methyl-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]propanamide
CID 122625092
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenoxy)butanamide
CID 108761864

Frequently Asked Questions

What is the IUPAC name of [4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl] carbamate?
The IUPAC name of [4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl] carbamate (CID 122625133) is [4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl] carbamate.
What is the SMILES notation for [4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl] carbamate?
The canonical SMILES for [4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl] carbamate is NC(=O)OCCCC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1.
What is the InChIKey of [4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl] carbamate?
The InChIKey is SRCIQHSMKOTWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O4S/c14-13(15,16)23-7-3-4-8-9(6-7)24-12(18-8)19-10(20)2-1-5-22-11(17)21/h3-4,6H,1-2,5H2,(H2,17,21)(H,18,19,20).
What are the key properties of [4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl] carbamate?
[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl] carbamate has a molecular weight of 363.32 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl] carbamate is sourced from PubChem (CID 122625133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).