N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enamide

C17H12F2N2O2S — CID 3560638

IUPACN-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(C=CC(=O)Nc2nc3c(F)cc(F)cc3s2)c1
InChIInChI=1S/C17H12F2N2O2S/c1-23-12-4-2-3-10(7-12)5-6-15(22)20-17-21-16-13(19)8-11(18)9-14(16)24-17/h2-9H,1H3,(H,20,21,22)
InChIKeyHRURUIQNWWDORB-UHFFFAOYSA-N
MW346.36 g/mol
LogP4.24
Rot. Bonds4

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enamide

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enamide (PubChem CID 3560638) has the molecular formula C17H12F2N2O2S and a molecular weight of 346.36 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enamide
PubChem CID3560638
Molecular FormulaC17H12F2N2O2S
Molecular Weight346.36 g/mol
Exact Mass346.06
IUPAC NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(C=CC(=O)Nc2nc3c(F)cc(F)cc3s2)c1
InChIInChI=1S/C17H12F2N2O2S/c1-23-12-4-2-3-10(7-12)5-6-15(22)20-17-21-16-13(19)8-11(18)9-14(16)24-17/h2-9H,1H3,(H,20,21,22)
InChIKeyHRURUIQNWWDORB-UHFFFAOYSA-N
XLogP4.24
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 8749816
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 3974588
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 5131349
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)acetamide
CID 16911522
(E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enamide
CID 8797787
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(3-methoxyphenoxy)acetamide
CID 43989031
(E)-3-(3,4-dimethoxyphenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 43989017
(E)-N-(2,4-difluorophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 2678857
3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7193228
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2,5-dimethoxybenzamide
CID 16848813
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 7733353
3-(3-methoxyphenyl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 4800856

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enamide (CID 3560638) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enamide is COc1cccc(C=CC(=O)Nc2nc3c(F)cc(F)cc3s2)c1.
What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enamide?
The InChIKey is HRURUIQNWWDORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2O2S/c1-23-12-4-2-3-10(7-12)5-6-15(22)20-17-21-16-13(19)8-11(18)9-14(16)24-17/h2-9H,1H3,(H,20,21,22).
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enamide?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enamide has a molecular weight of 346.36 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3560638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).