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

C14H10F3N3O3S — CID 46230407

IUPACN-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]furan-2-carboxamide
SMILESCn1/c(=N/NC(=O)c2ccco2)sc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C14H10F3N3O3S/c1-20-9-5-4-8(23-14(15,16)17)7-11(9)24-13(20)19-18-12(21)10-3-2-6-22-10/h2-7H,1H3,(H,18,21)/b19-13-
InChIKeyKBFIWWJDUXRISV-UYRXBGFRSA-N
MW357.31 g/mol
LogP2.98
Rot. Bonds3

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

N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]furan-2-carboxamide (PubChem CID 46230407) has the molecular formula C14H10F3N3O3S and a molecular weight of 357.31 g/mol. Its IUPAC name is N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]furan-2-carboxamide
PubChem CID46230407
Molecular FormulaC14H10F3N3O3S
Molecular Weight357.31 g/mol
Exact Mass357.04
IUPAC NameN-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]furan-2-carboxamide
SMILESCn1/c(=N/NC(=O)c2ccco2)sc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C14H10F3N3O3S/c1-20-9-5-4-8(23-14(15,16)17)7-11(9)24-13(20)19-18-12(21)10-3-2-6-22-10/h2-7H,1H3,(H,18,21)/b19-13-
InChIKeyKBFIWWJDUXRISV-UYRXBGFRSA-N
XLogP2.98
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 52.98
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 N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]furan-2-carboxamide?
The IUPAC name of N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]furan-2-carboxamide (CID 46230407) is N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]furan-2-carboxamide.
What is the SMILES notation for N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]furan-2-carboxamide?
The canonical SMILES for N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]furan-2-carboxamide is Cn1/c(=N/NC(=O)c2ccco2)sc2cc(OC(F)(F)F)ccc21.
What is the InChIKey of N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]furan-2-carboxamide?
The InChIKey is KBFIWWJDUXRISV-UYRXBGFRSA-N. The full InChI is InChI=1S/C14H10F3N3O3S/c1-20-9-5-4-8(23-14(15,16)17)7-11(9)24-13(20)19-18-12(21)10-3-2-6-22-10/h2-7H,1H3,(H,18,21)/b19-13-.
What are the key properties of N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]furan-2-carboxamide?
N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]furan-2-carboxamide has a molecular weight of 357.31 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]furan-2-carboxamide is sourced from PubChem (CID 46230407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).