[(E)-[2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-5-yl]methylideneamino] N-(2,6-dimethylphenyl)carbamate

C24H18F3N3O3S — CID 122597692

IUPAC[(E)-[2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-5-yl]methylideneamino] N-(2,6-dimethylphenyl)carbamate
SMILESCc1cccc(C)c1NC(=O)O/N=C/c1ccc2sc(-c3ccc(OC(F)(F)F)cc3)nc2c1
InChIInChI=1S/C24H18F3N3O3S/c1-14-4-3-5-15(2)21(14)30-23(31)33-28-13-16-6-11-20-19(12-16)29-22(34-20)17-7-9-18(10-8-17)32-24(25,26)27/h3-13H,1-2H3,(H,30,31)/b28-13+
InChIKeyPQVPFODBICYBQP-XODNFHPESA-N
MW485.49 g/mol
LogP7.06
Rot. Bonds5

About [(E)-[2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-5-yl]methylideneamino] N-(2,6-dimethylphenyl)carbamate

[(E)-[2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-5-yl]methylideneamino] N-(2,6-dimethylphenyl)carbamate (PubChem CID 122597692) has the molecular formula C24H18F3N3O3S and a molecular weight of 485.49 g/mol. Its IUPAC name is [(E)-[2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-5-yl]methylideneamino] N-(2,6-dimethylphenyl)carbamate.

Molecular Properties

Compound Name[(E)-[2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-5-yl]methylideneamino] N-(2,6-dimethylphenyl)carbamate
PubChem CID122597692
Molecular FormulaC24H18F3N3O3S
Molecular Weight485.49 g/mol
Exact Mass485.10
IUPAC Name[(E)-[2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-5-yl]methylideneamino] N-(2,6-dimethylphenyl)carbamate
SMILESCc1cccc(C)c1NC(=O)O/N=C/c1ccc2sc(-c3ccc(OC(F)(F)F)cc3)nc2c1
InChIInChI=1S/C24H18F3N3O3S/c1-14-4-3-5-15(2)21(14)30-23(31)33-28-13-16-6-11-20-19(12-16)29-22(34-20)17-7-9-18(10-8-17)32-24(25,26)27/h3-13H,1-2H3,(H,30,31)/b28-13+
InChIKeyPQVPFODBICYBQP-XODNFHPESA-N
XLogP7.06
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.49
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-5-yl]methylideneamino] N-(2,6-dimethylphenyl)carbamate?
The IUPAC name of [(E)-[2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-5-yl]methylideneamino] N-(2,6-dimethylphenyl)carbamate (CID 122597692) is [(E)-[2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-5-yl]methylideneamino] N-(2,6-dimethylphenyl)carbamate.
What is the SMILES notation for [(E)-[2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-5-yl]methylideneamino] N-(2,6-dimethylphenyl)carbamate?
The canonical SMILES for [(E)-[2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-5-yl]methylideneamino] N-(2,6-dimethylphenyl)carbamate is Cc1cccc(C)c1NC(=O)O/N=C/c1ccc2sc(-c3ccc(OC(F)(F)F)cc3)nc2c1.
What is the InChIKey of [(E)-[2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-5-yl]methylideneamino] N-(2,6-dimethylphenyl)carbamate?
The InChIKey is PQVPFODBICYBQP-XODNFHPESA-N. The full InChI is InChI=1S/C24H18F3N3O3S/c1-14-4-3-5-15(2)21(14)30-23(31)33-28-13-16-6-11-20-19(12-16)29-22(34-20)17-7-9-18(10-8-17)32-24(25,26)27/h3-13H,1-2H3,(H,30,31)/b28-13+.
What are the key properties of [(E)-[2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-5-yl]methylideneamino] N-(2,6-dimethylphenyl)carbamate?
[(E)-[2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-5-yl]methylideneamino] N-(2,6-dimethylphenyl)carbamate has a molecular weight of 485.49 g/mol, XLogP of 7.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-5-yl]methylideneamino] N-(2,6-dimethylphenyl)carbamate is sourced from PubChem (CID 122597692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).