(E)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one

C19H18N2O2S — CID 17493957

IUPAC(E)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCCC2c2nc3ccccc3s2)o1
InChIInChI=1S/C19H18N2O2S/c1-13-8-9-14(23-13)10-11-18(22)21-12-4-6-16(21)19-20-15-5-2-3-7-17(15)24-19/h2-3,5,7-11,16H,4,6,12H2,1H3/b11-10+
InChIKeyJTPJXNFTORCXJT-ZHACJKMWSA-N
MW338.43 g/mol
LogP4.57
Rot. Bonds3

About (E)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one

(E)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one (PubChem CID 17493957) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is (E)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
PubChem CID17493957
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name(E)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCCC2c2nc3ccccc3s2)o1
InChIInChI=1S/C19H18N2O2S/c1-13-8-9-14(23-13)10-11-18(22)21-12-4-6-16(21)19-20-15-5-2-3-7-17(15)24-19/h2-3,5,7-11,16H,4,6,12H2,1H3/b11-10+
InChIKeyJTPJXNFTORCXJT-ZHACJKMWSA-N
XLogP4.57
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
(E)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 6224014
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 4881613
(E)-1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1,3-benzoxazol-2-yl)prop-2-en-1-one
CID 51233474
4-[(E)-3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 9321886
(E)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,6-difluorophenyl)prop-2-en-1-one
CID 95350608
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
2-[4-[(E)-3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide
CID 17466460
(E)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 9467059
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
(E)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 31790982
1-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 78798776

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one (CID 17493957) is (E)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2CCCC2c2nc3ccccc3s2)o1.
What is the InChIKey of (E)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one?
The InChIKey is JTPJXNFTORCXJT-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-13-8-9-14(23-13)10-11-18(22)21-12-4-6-16(21)19-20-15-5-2-3-7-17(15)24-19/h2-3,5,7-11,16H,4,6,12H2,1H3/b11-10+.
What are the key properties of (E)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one?
(E)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one has a molecular weight of 338.43 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one is sourced from PubChem (CID 17493957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).