N-(1,3-benzothiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide

C18H14F2N2O3S — CID 4598835

IUPACN-(1,3-benzothiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2nc3ccccc3s2)ccc1OC(F)F
InChIInChI=1S/C18H14F2N2O3S/c1-24-14-10-11(6-8-13(14)25-17(19)20)7-9-16(23)22-18-21-12-4-2-3-5-15(12)26-18/h2-10,17H,1H3,(H,21,22,23)
InChIKeyJIMBNWBWRBMHES-UHFFFAOYSA-N
MW376.38 g/mol
LogP4.56
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide

N-(1,3-benzothiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide (PubChem CID 4598835) has the molecular formula C18H14F2N2O3S and a molecular weight of 376.38 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
PubChem CID4598835
Molecular FormulaC18H14F2N2O3S
Molecular Weight376.38 g/mol
Exact Mass376.07
IUPAC NameN-(1,3-benzothiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2nc3ccccc3s2)ccc1OC(F)F
InChIInChI=1S/C18H14F2N2O3S/c1-24-14-10-11(6-8-13(14)25-17(19)20)7-9-16(23)22-18-21-12-4-2-3-5-15(12)26-18/h2-10,17H,1H3,(H,21,22,23)
InChIKeyJIMBNWBWRBMHES-UHFFFAOYSA-N
XLogP4.56
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 54.56
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

3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 3937813
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide
CID 8797641
N-(1,3-benzothiazol-2-yl)-4-(difluoromethoxy)-3-methoxybenzamide
CID 2676970
N-(1,3-benzothiazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 2789342
(E)-3-(3,4-dimethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7733354
(E)-N-(1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide
CID 746959
2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole
CID 6145747
(Z)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 43952372
(E)-3-(3,4-dimethoxyphenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 43989017
(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 53268871
(E)-3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 121028883
(E)-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 55785367

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide (CID 4598835) is N-(1,3-benzothiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide is COc1cc(C=CC(=O)Nc2nc3ccccc3s2)ccc1OC(F)F.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The InChIKey is JIMBNWBWRBMHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N2O3S/c1-24-14-10-11(6-8-13(14)25-17(19)20)7-9-16(23)22-18-21-12-4-2-3-5-15(12)26-18/h2-10,17H,1H3,(H,21,22,23).
What are the key properties of N-(1,3-benzothiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
N-(1,3-benzothiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide has a molecular weight of 376.38 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 4598835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).