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

C14H16F3N3O3S — CID 46230409

IUPACtert-butyl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate
SMILESCn1/c(=N/NC(=O)OC(C)(C)C)sc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C14H16F3N3O3S/c1-13(2,3)23-12(21)19-18-11-20(4)9-6-5-8(7-10(9)24-11)22-14(15,16)17/h5-7H,1-4H3,(H,19,21)/b18-11-
InChIKeyFUIQGHNKTMAKMT-WQRHYEAKSA-N
MW363.36 g/mol
LogP3.48
Rot. Bonds2

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

tert-butyl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate (PubChem CID 46230409) has the molecular formula C14H16F3N3O3S and a molecular weight of 363.36 g/mol. Its IUPAC name is tert-butyl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate
PubChem CID46230409
Molecular FormulaC14H16F3N3O3S
Molecular Weight363.36 g/mol
Exact Mass363.09
IUPAC Nametert-butyl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate
SMILESCn1/c(=N/NC(=O)OC(C)(C)C)sc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C14H16F3N3O3S/c1-13(2,3)23-12(21)19-18-11-20(4)9-6-5-8(7-10(9)24-11)22-14(15,16)17/h5-7H,1-4H3,(H,19,21)/b18-11-
InChIKeyFUIQGHNKTMAKMT-WQRHYEAKSA-N
XLogP3.48
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 53.48
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate?
The IUPAC name of tert-butyl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate (CID 46230409) is tert-butyl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate is Cn1/c(=N/NC(=O)OC(C)(C)C)sc2cc(OC(F)(F)F)ccc21.
What is the InChIKey of tert-butyl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate?
The InChIKey is FUIQGHNKTMAKMT-WQRHYEAKSA-N. The full InChI is InChI=1S/C14H16F3N3O3S/c1-13(2,3)23-12(21)19-18-11-20(4)9-6-5-8(7-10(9)24-11)22-14(15,16)17/h5-7H,1-4H3,(H,19,21)/b18-11-.
What are the key properties of tert-butyl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate?
tert-butyl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate has a molecular weight of 363.36 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate is sourced from PubChem (CID 46230409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).