3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide

C18H13F2N3O5S — CID 3937813

IUPAC3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)ccc1OC(F)F
InChIInChI=1S/C18H13F2N3O5S/c1-27-14-8-10(2-6-13(14)28-17(19)20)3-7-16(24)22-18-21-12-5-4-11(23(25)26)9-15(12)29-18/h2-9,17H,1H3,(H,21,22,24)
InChIKeyCWXLXYKLERBIAO-UHFFFAOYSA-N
MW421.38 g/mol
LogP4.47
Rot. Bonds7

About 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide

3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 3937813) has the molecular formula C18H13F2N3O5S and a molecular weight of 421.38 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID3937813
Molecular FormulaC18H13F2N3O5S
Molecular Weight421.38 g/mol
Exact Mass421.05
IUPAC Name3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)ccc1OC(F)F
InChIInChI=1S/C18H13F2N3O5S/c1-27-14-8-10(2-6-13(14)28-17(19)20)3-7-16(24)22-18-21-12-5-4-11(23(25)26)9-15(12)29-18/h2-9,17H,1H3,(H,21,22,24)
InChIKeyCWXLXYKLERBIAO-UHFFFAOYSA-N
XLogP4.47
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-hydroxy-4-methoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 44819486
N-(1,3-benzothiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 4598835
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide
CID 8797641
(E)-3-(3,4-dimethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7733354
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 26561960
(Z)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 43952372
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 4048163
(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 53268871
N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 4575832
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-nitrophenyl)prop-2-en-1-one
CID 7514946
(E)-3-(2-butoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 19202304
N-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 3449242

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide (CID 3937813) is 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide is COc1cc(C=CC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)ccc1OC(F)F.
What is the InChIKey of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is CWXLXYKLERBIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N3O5S/c1-27-14-8-10(2-6-13(14)28-17(19)20)3-7-16(24)22-18-21-12-5-4-11(23(25)26)9-15(12)29-18/h2-9,17H,1H3,(H,21,22,24).
What are the key properties of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide?
3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 421.38 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 3937813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).