(Z)-2-[6-(2-fluoroethoxy)-2-methylidene-1,3-benzothiazol-3-yl]-1-(4-iodophenyl)ethenamine

C18H16FIN2OS — CID 89038273

IUPAC(Z)-2-[6-(2-fluoroethoxy)-2-methylidene-1,3-benzothiazol-3-yl]-1-(4-iodophenyl)ethenamine
SMILESC=C1Sc2cc(OCCF)ccc2N1/C=C(\N)c1ccc(I)cc1
InChIInChI=1S/C18H16FIN2OS/c1-12-22(11-16(21)13-2-4-14(20)5-3-13)17-7-6-15(23-9-8-19)10-18(17)24-12/h2-7,10-11H,1,8-9,21H2/b16-11-
InChIKeyCROGHQJMDBNAKF-WJDWOHSUSA-N
MW454.31 g/mol
LogP4.98
Rot. Bonds5

About (Z)-2-[6-(2-fluoroethoxy)-2-methylidene-1,3-benzothiazol-3-yl]-1-(4-iodophenyl)ethenamine

(Z)-2-[6-(2-fluoroethoxy)-2-methylidene-1,3-benzothiazol-3-yl]-1-(4-iodophenyl)ethenamine (PubChem CID 89038273) has the molecular formula C18H16FIN2OS and a molecular weight of 454.31 g/mol. Its IUPAC name is (Z)-2-[6-(2-fluoroethoxy)-2-methylidene-1,3-benzothiazol-3-yl]-1-(4-iodophenyl)ethenamine.

Molecular Properties

Compound Name(Z)-2-[6-(2-fluoroethoxy)-2-methylidene-1,3-benzothiazol-3-yl]-1-(4-iodophenyl)ethenamine
PubChem CID89038273
Molecular FormulaC18H16FIN2OS
Molecular Weight454.31 g/mol
Exact Mass454.00
IUPAC Name(Z)-2-[6-(2-fluoroethoxy)-2-methylidene-1,3-benzothiazol-3-yl]-1-(4-iodophenyl)ethenamine
SMILESC=C1Sc2cc(OCCF)ccc2N1/C=C(\N)c1ccc(I)cc1
InChIInChI=1S/C18H16FIN2OS/c1-12-22(11-16(21)13-2-4-14(20)5-3-13)17-7-6-15(23-9-8-19)10-18(17)24-12/h2-7,10-11H,1,8-9,21H2/b16-11-
InChIKeyCROGHQJMDBNAKF-WJDWOHSUSA-N
XLogP4.98
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.31
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[6-(2-fluoroethoxy)-2-methylidene-1,3-benzothiazol-3-yl]-1-(4-iodophenyl)ethenamine?
The IUPAC name of (Z)-2-[6-(2-fluoroethoxy)-2-methylidene-1,3-benzothiazol-3-yl]-1-(4-iodophenyl)ethenamine (CID 89038273) is (Z)-2-[6-(2-fluoroethoxy)-2-methylidene-1,3-benzothiazol-3-yl]-1-(4-iodophenyl)ethenamine.
What is the SMILES notation for (Z)-2-[6-(2-fluoroethoxy)-2-methylidene-1,3-benzothiazol-3-yl]-1-(4-iodophenyl)ethenamine?
The canonical SMILES for (Z)-2-[6-(2-fluoroethoxy)-2-methylidene-1,3-benzothiazol-3-yl]-1-(4-iodophenyl)ethenamine is C=C1Sc2cc(OCCF)ccc2N1/C=C(\N)c1ccc(I)cc1.
What is the InChIKey of (Z)-2-[6-(2-fluoroethoxy)-2-methylidene-1,3-benzothiazol-3-yl]-1-(4-iodophenyl)ethenamine?
The InChIKey is CROGHQJMDBNAKF-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H16FIN2OS/c1-12-22(11-16(21)13-2-4-14(20)5-3-13)17-7-6-15(23-9-8-19)10-18(17)24-12/h2-7,10-11H,1,8-9,21H2/b16-11-.
What are the key properties of (Z)-2-[6-(2-fluoroethoxy)-2-methylidene-1,3-benzothiazol-3-yl]-1-(4-iodophenyl)ethenamine?
(Z)-2-[6-(2-fluoroethoxy)-2-methylidene-1,3-benzothiazol-3-yl]-1-(4-iodophenyl)ethenamine has a molecular weight of 454.31 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[6-(2-fluoroethoxy)-2-methylidene-1,3-benzothiazol-3-yl]-1-(4-iodophenyl)ethenamine is sourced from PubChem (CID 89038273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).