(E)-N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide

C21H21N3O3S — CID 55616245

IUPAC(E)-N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccco1)NCCC(=O)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C21H21N3O3S/c25-19(10-9-15-5-4-14-27-15)22-12-11-20(26)24-13-3-7-17(24)21-23-16-6-1-2-8-18(16)28-21/h1-2,4-6,8-10,14,17H,3,7,11-13H2,(H,22,25)/b10-9+
InChIKeyTVXXFMRJEKOBCG-MDZDMXLPSA-N
MW395.48 g/mol
LogP3.77
Rot. Bonds6

About (E)-N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide

(E)-N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 55616245) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is (E)-N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide
PubChem CID55616245
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name(E)-N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccco1)NCCC(=O)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C21H21N3O3S/c25-19(10-9-15-5-4-14-27-15)22-12-11-20(26)24-13-3-7-17(24)21-23-16-6-1-2-8-18(16)28-21/h1-2,4-6,8-10,14,17H,3,7,11-13H2,(H,22,25)/b10-9+
InChIKeyTVXXFMRJEKOBCG-MDZDMXLPSA-N
XLogP3.77
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.77
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-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide
CID 51143327
1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 25388512
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
CID 119829476
4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-cycloheptyl-4-oxobutanamide
CID 28916671
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 51328959
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 9204809
3-[3-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
CID 45353979
(E)-3-(1,3-benzothiazol-2-yl)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 2453598
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
N-[3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]furan-2-carboxamide
CID 9452134
(E)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 17493957

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide (CID 55616245) is (E)-N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide is O=C(/C=C/c1ccco1)NCCC(=O)N1CCCC1c1nc2ccccc2s1.
What is the InChIKey of (E)-N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is TVXXFMRJEKOBCG-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H21N3O3S/c25-19(10-9-15-5-4-14-27-15)22-12-11-20(26)24-13-3-7-17(24)21-23-16-6-1-2-8-18(16)28-21/h1-2,4-6,8-10,14,17H,3,7,11-13H2,(H,22,25)/b10-9+.
What are the key properties of (E)-N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide?
(E)-N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 395.48 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 55616245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).