(E)-N-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C25H21FN2O4S — CID 155813112

IUPAC(E)-N-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(-c3nc4ccc(F)cc4s3)cc2)cc(OC)c1OC
InChIInChI=1S/C25H21FN2O4S/c1-30-20-12-15(13-21(31-2)24(20)32-3)4-11-23(29)27-18-8-5-16(6-9-18)25-28-19-10-7-17(26)14-22(19)33-25/h4-14H,1-3H3,(H,27,29)/b11-4+
InChIKeyWGJZDRNXHWXSBS-NYYWCZLTSA-N
MW464.52 g/mol
LogP5.78
Rot. Bonds7

About (E)-N-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 155813112) has the molecular formula C25H21FN2O4S and a molecular weight of 464.52 g/mol. Its IUPAC name is (E)-N-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID155813112
Molecular FormulaC25H21FN2O4S
Molecular Weight464.52 g/mol
Exact Mass464.12
IUPAC Name(E)-N-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(-c3nc4ccc(F)cc4s3)cc2)cc(OC)c1OC
InChIInChI=1S/C25H21FN2O4S/c1-30-20-12-15(13-21(31-2)24(20)32-3)4-11-23(29)27-18-8-5-16(6-9-18)25-28-19-10-7-17(26)14-22(19)33-25/h4-14H,1-3H3,(H,27,29)/b11-4+
InChIKeyWGJZDRNXHWXSBS-NYYWCZLTSA-N
XLogP5.78
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide
CID 53267343
(E)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 6139011
(E)-3-(3,4-dimethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7733354
N-(4-phenylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78569110
(E)-3-(3,4,5-trimethoxyphenyl)-N-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359711
(E)-N-(4-acetamidophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 6212261
3-(4-tert-butylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide
CID 4522105
(E)-N-pyridin-4-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 807639
N-(4-iodophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4549362
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 16548079
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 7733353
N,3-bis(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78566887

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 155813112) is (E)-N-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccc(-c3nc4ccc(F)cc4s3)cc2)cc(OC)c1OC.
What is the InChIKey of (E)-N-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is WGJZDRNXHWXSBS-NYYWCZLTSA-N. The full InChI is InChI=1S/C25H21FN2O4S/c1-30-20-12-15(13-21(31-2)24(20)32-3)4-11-23(29)27-18-8-5-16(6-9-18)25-28-19-10-7-17(26)14-22(19)33-25/h4-14H,1-3H3,(H,27,29)/b11-4+.
What are the key properties of (E)-N-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 464.52 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 155813112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).