(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-enamide

C18H14F2N2O3S — CID 8749816

IUPAC(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)Nc2nc3c(F)cc(F)cc3s2)c1
InChIInChI=1S/C18H14F2N2O3S/c1-24-12-4-5-14(25-2)10(7-12)3-6-16(23)21-18-22-17-13(20)8-11(19)9-15(17)26-18/h3-9H,1-2H3,(H,21,22,23)/b6-3+
InChIKeyQXIVTHBLVVVZAT-ZZXKWVIFSA-N
MW376.38 g/mol
LogP4.24
Rot. Bonds5

About (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-enamide

(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-enamide (PubChem CID 8749816) has the molecular formula C18H14F2N2O3S and a molecular weight of 376.38 g/mol. Its IUPAC name is (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
PubChem CID8749816
Molecular FormulaC18H14F2N2O3S
Molecular Weight376.38 g/mol
Exact Mass376.07
IUPAC Name(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)Nc2nc3c(F)cc(F)cc3s2)c1
InChIInChI=1S/C18H14F2N2O3S/c1-24-12-4-5-14(25-2)10(7-12)3-6-16(23)21-18-22-17-13(20)8-11(19)9-15(17)26-18/h3-9H,1-2H3,(H,21,22,23)/b6-3+
InChIKeyQXIVTHBLVVVZAT-ZZXKWVIFSA-N
XLogP4.24
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enamide
CID 3560638
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2,5-dimethoxybenzamide
CID 16848813
3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7193228
(E)-3-(5-bromo-2-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 1395605
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 5131349
(E)-3-(2,5-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7909327
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 7733353
(E)-3-(3,4-dimethoxyphenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 43989017
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)acetamide
CID 16911522
N,3-bis(2,5-dimethoxyphenyl)prop-2-enamide
CID 732464
(E)-3-(3,4-dimethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7733354
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(3-methoxyphenoxy)acetamide
CID 43989031

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-enamide (CID 8749816) is (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-enamide is COc1ccc(OC)c(/C=C/C(=O)Nc2nc3c(F)cc(F)cc3s2)c1.
What is the InChIKey of (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-enamide?
The InChIKey is QXIVTHBLVVVZAT-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H14F2N2O3S/c1-24-12-4-5-14(25-2)10(7-12)3-6-16(23)21-18-22-17-13(20)8-11(19)9-15(17)26-18/h3-9H,1-2H3,(H,21,22,23)/b6-3+.
What are the key properties of (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-enamide?
(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-enamide has a molecular weight of 376.38 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 8749816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).