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

C13H14F3N3O3S — CID 46196554

IUPACpropan-2-yl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate
SMILESCC(C)OC(=O)N/N=c1\sc2cc(OC(F)(F)F)ccc2n1C
InChIInChI=1S/C13H14F3N3O3S/c1-7(2)21-12(20)18-17-11-19(3)9-5-4-8(6-10(9)23-11)22-13(14,15)16/h4-7H,1-3H3,(H,18,20)/b17-11-
InChIKeyONWOFJCPRAZRKC-BOPFTXTBSA-N
MW349.33 g/mol
LogP3.09
Rot. Bonds3

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

propan-2-yl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate (PubChem CID 46196554) has the molecular formula C13H14F3N3O3S and a molecular weight of 349.33 g/mol. Its IUPAC name is propan-2-yl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate
PubChem CID46196554
Molecular FormulaC13H14F3N3O3S
Molecular Weight349.33 g/mol
Exact Mass349.07
IUPAC Namepropan-2-yl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate
SMILESCC(C)OC(=O)N/N=c1\sc2cc(OC(F)(F)F)ccc2n1C
InChIInChI=1S/C13H14F3N3O3S/c1-7(2)21-12(20)18-17-11-19(3)9-5-4-8(6-10(9)23-11)22-13(14,15)16/h4-7H,1-3H3,(H,18,20)/b17-11-
InChIKeyONWOFJCPRAZRKC-BOPFTXTBSA-N
XLogP3.09
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 53.09
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
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
cyclopentyl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate
CID 46230408
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
3(2H)-Benzothiazoleacetamide, 2-imino-6-(trifluoromethoxy)-
CID 3076412
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-(2-Hydroxyethyl)-2-imino-6-trifluoromethoxybenzothiazoline
CID 3076252

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate?
The IUPAC name of propan-2-yl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate (CID 46196554) is propan-2-yl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate.
What is the SMILES notation for propan-2-yl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate?
The canonical SMILES for propan-2-yl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate is CC(C)OC(=O)N/N=c1\sc2cc(OC(F)(F)F)ccc2n1C.
What is the InChIKey of propan-2-yl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate?
The InChIKey is ONWOFJCPRAZRKC-BOPFTXTBSA-N. The full InChI is InChI=1S/C13H14F3N3O3S/c1-7(2)21-12(20)18-17-11-19(3)9-5-4-8(6-10(9)23-11)22-13(14,15)16/h4-7H,1-3H3,(H,18,20)/b17-11-.
What are the key properties of propan-2-yl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate?
propan-2-yl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate has a molecular weight of 349.33 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate is sourced from PubChem (CID 46196554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).