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

C20H22F3N3O2S — CID 46230207

IUPACN-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]adamantane-1-carboxamide
SMILESCn1/c(=N/NC(=O)C23CC4CC(CC(C4)C2)C3)sc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C20H22F3N3O2S/c1-26-15-3-2-14(28-20(21,22)23)7-16(15)29-18(26)25-24-17(27)19-8-11-4-12(9-19)6-13(5-11)10-19/h2-3,7,11-13H,4-6,8-10H2,1H3,(H,24,27)/b25-18-
InChIKeyXEVWCBAXNOEVDC-BWAHOGKJSA-N
MW425.48 g/mol
LogP4.29
Rot. Bonds3

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

N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]adamantane-1-carboxamide (PubChem CID 46230207) has the molecular formula C20H22F3N3O2S and a molecular weight of 425.48 g/mol. Its IUPAC name is N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]adamantane-1-carboxamide
PubChem CID46230207
Molecular FormulaC20H22F3N3O2S
Molecular Weight425.48 g/mol
Exact Mass425.14
IUPAC NameN-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]adamantane-1-carboxamide
SMILESCn1/c(=N/NC(=O)C23CC4CC(CC(C4)C2)C3)sc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C20H22F3N3O2S/c1-26-15-3-2-14(28-20(21,22)23)7-16(15)29-18(26)25-24-17(27)19-8-11-4-12(9-19)6-13(5-11)10-19/h2-3,7,11-13H,4-6,8-10H2,1H3,(H,24,27)/b25-18-
InChIKeyXEVWCBAXNOEVDC-BWAHOGKJSA-N
XLogP4.29
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]adamantane-1-carboxamide?
The IUPAC name of N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]adamantane-1-carboxamide (CID 46230207) is N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]adamantane-1-carboxamide.
What is the SMILES notation for N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]adamantane-1-carboxamide?
The canonical SMILES for N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]adamantane-1-carboxamide is Cn1/c(=N/NC(=O)C23CC4CC(CC(C4)C2)C3)sc2cc(OC(F)(F)F)ccc21.
What is the InChIKey of N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]adamantane-1-carboxamide?
The InChIKey is XEVWCBAXNOEVDC-BWAHOGKJSA-N. The full InChI is InChI=1S/C20H22F3N3O2S/c1-26-15-3-2-14(28-20(21,22)23)7-16(15)29-18(26)25-24-17(27)19-8-11-4-12(9-19)6-13(5-11)10-19/h2-3,7,11-13H,4-6,8-10H2,1H3,(H,24,27)/b25-18-.
What are the key properties of N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]adamantane-1-carboxamide?
N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]adamantane-1-carboxamide has a molecular weight of 425.48 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]adamantane-1-carboxamide is sourced from PubChem (CID 46230207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).