cyclopentyl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate

C15H16F3N3O3S — CID 46230408

IUPACcyclopentyl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate
SMILESCn1/c(=N/NC(=O)OC2CCCC2)sc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C15H16F3N3O3S/c1-21-11-7-6-10(24-15(16,17)18)8-12(11)25-13(21)19-20-14(22)23-9-4-2-3-5-9/h6-9H,2-5H2,1H3,(H,20,22)/b19-13-
InChIKeySSGPSIBBFMTEPE-UYRXBGFRSA-N
MW375.37 g/mol
LogP3.62
Rot. Bonds3

About cyclopentyl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate

cyclopentyl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate (PubChem CID 46230408) has the molecular formula C15H16F3N3O3S and a molecular weight of 375.37 g/mol. Its IUPAC name is cyclopentyl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate.

Molecular Properties

Compound Namecyclopentyl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate
PubChem CID46230408
Molecular FormulaC15H16F3N3O3S
Molecular Weight375.37 g/mol
Exact Mass375.09
IUPAC Namecyclopentyl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate
SMILESCn1/c(=N/NC(=O)OC2CCCC2)sc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C15H16F3N3O3S/c1-21-11-7-6-10(24-15(16,17)18)8-12(11)25-13(21)19-20-14(22)23-9-4-2-3-5-9/h6-9H,2-5H2,1H3,(H,20,22)/b19-13-
InChIKeySSGPSIBBFMTEPE-UYRXBGFRSA-N
XLogP3.62
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]butanamide
CID 46196552
2-cyclopentyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]acetamide
CID 46196553
propan-2-yl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate
CID 46196554
N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]cyclopentanecarboxamide
CID 46230312
2,2-dimethyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]propanamide
CID 46230313
tert-butyl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate
CID 46230409
6-Methoxy-3-methyl-1,3-benzothiazol-2-imine
CID 314212
2(3H)-Benzothiazolimine, 3-methyl-6-(trifluoromethoxy)-
CID 3076399
4-methyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]pentanamide
CID 46230355
N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]oxolane-2-carboxamide
CID 46230356
N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]oxolane-3-carboxamide
CID 46230357
3-Propyl-6-(trifluoromethoxy)benzothiazole-2(3H)-imine
CID 3076403

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate?
The IUPAC name of cyclopentyl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate (CID 46230408) is cyclopentyl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate.
What is the SMILES notation for cyclopentyl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate?
The canonical SMILES for cyclopentyl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate is Cn1/c(=N/NC(=O)OC2CCCC2)sc2cc(OC(F)(F)F)ccc21.
What is the InChIKey of cyclopentyl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate?
The InChIKey is SSGPSIBBFMTEPE-UYRXBGFRSA-N. The full InChI is InChI=1S/C15H16F3N3O3S/c1-21-11-7-6-10(24-15(16,17)18)8-12(11)25-13(21)19-20-14(22)23-9-4-2-3-5-9/h6-9H,2-5H2,1H3,(H,20,22)/b19-13-.
What are the key properties of cyclopentyl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate?
cyclopentyl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate has a molecular weight of 375.37 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate is sourced from PubChem (CID 46230408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).