N-(1,3-benzothiazol-2-yl)-N-(3-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide

C22H18N2O3S — CID 3655810

IUPACN-(1,3-benzothiazol-2-yl)-N-(3-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCOc1cccc(N(C(=O)C=Cc2ccc(C)o2)c2nc3ccccc3s2)c1
InChIInChI=1S/C22H18N2O3S/c1-15-10-11-17(27-15)12-13-21(25)24(16-6-5-7-18(14-16)26-2)22-23-19-8-3-4-9-20(19)28-22/h3-14H,1-2H3
InChIKeyHEPXYMYYWLIPFX-UHFFFAOYSA-N
MW390.46 g/mol
LogP5.58
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-N-(3-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide

N-(1,3-benzothiazol-2-yl)-N-(3-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide (PubChem CID 3655810) has the molecular formula C22H18N2O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-(3-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-(3-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
PubChem CID3655810
Molecular FormulaC22H18N2O3S
Molecular Weight390.46 g/mol
Exact Mass390.10
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-(3-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCOc1cccc(N(C(=O)C=Cc2ccc(C)o2)c2nc3ccccc3s2)c1
InChIInChI=1S/C22H18N2O3S/c1-15-10-11-17(27-15)12-13-21(25)24(16-6-5-7-18(14-16)26-2)22-23-19-8-3-4-9-20(19)28-22/h3-14H,1-2H3
InChIKeyHEPXYMYYWLIPFX-UHFFFAOYSA-N
XLogP5.58
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.46
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-N-(3-methoxyphenyl)acetamide
CID 2550239
N-(1,3-benzothiazol-2-yl)-3-[(1,3-dioxoisoindol-2-yl)methyl]-N-(3-methoxyphenyl)benzamide
CID 166184992
(E)-N,3-bis(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)prop-2-enamide
CID 55333731
N-(1,3-benzothiazol-2-yl)-2-chloro-N-(4-methoxyphenyl)benzamide
CID 11280885
(E)-N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-3-phenylprop-2-enamide
CID 7947698
(E)-2-(1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)-3-oxopent-4-enenitrile
CID 47049702
(E)-N-(1,3-benzothiazol-2-yl)-3-(5-bromofuran-2-yl)-N-(2-methylpropyl)prop-2-enamide
CID 2123810
N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)-N-(2-methylphenyl)acetamide
CID 8582567
(E)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 17493957
2-[N-(1,3-benzothiazol-2-yl)-3-methoxyanilino]-N-(4-bromo-3-methylphenyl)acetamide
CID 4847324
(E)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 1156036
N-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)-2-(2-methoxyphenoxy)acetamide
CID 2526399

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(3-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(3-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide (CID 3655810) is N-(1,3-benzothiazol-2-yl)-N-(3-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-(3-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-(3-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide is COc1cccc(N(C(=O)C=Cc2ccc(C)o2)c2nc3ccccc3s2)c1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-(3-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide?
The InChIKey is HEPXYMYYWLIPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3S/c1-15-10-11-17(27-15)12-13-21(25)24(16-6-5-7-18(14-16)26-2)22-23-19-8-3-4-9-20(19)28-22/h3-14H,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-(3-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide?
N-(1,3-benzothiazol-2-yl)-N-(3-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide has a molecular weight of 390.46 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-(3-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 3655810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).