(E)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one

C21H19N3O3S — CID 9235430

IUPAC(E)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C21H19N3O3S/c25-20(12-11-15-6-1-3-9-18(15)24(26)27)23-13-5-7-16(14-23)21-22-17-8-2-4-10-19(17)28-21/h1-4,6,8-12,16H,5,7,13-14H2/b12-11+/t16-/m1/s1
InChIKeyVIOJGTBIDAULOL-LPQFERQCSA-N
MW393.47 g/mol
LogP4.62
Rot. Bonds4

About (E)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one

(E)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one (PubChem CID 9235430) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is (E)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
PubChem CID9235430
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name(E)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C21H19N3O3S/c25-20(12-11-15-6-1-3-9-18(15)24(26)27)23-13-5-7-16(14-23)21-22-17-8-2-4-10-19(17)28-21/h1-4,6,8-12,16H,5,7,13-14H2/b12-11+/t16-/m1/s1
InChIKeyVIOJGTBIDAULOL-LPQFERQCSA-N
XLogP4.62
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-nitrophenyl)sulfanylethanone
CID 9233562
(E)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 9235400
(E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 9218753
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 8796625
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 8796628
3-[3-[(E)-3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 42907203
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone
CID 9489127
(Z)-3-(2-nitrophenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 98479688
4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-nitrobenzamide
CID 9107897
1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 9107870
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
(E)-3-(1,3-benzothiazol-2-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 9116960

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one (CID 9235430) is (E)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCC[C@@H](c2nc3ccccc3s2)C1.
What is the InChIKey of (E)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one?
The InChIKey is VIOJGTBIDAULOL-LPQFERQCSA-N. The full InChI is InChI=1S/C21H19N3O3S/c25-20(12-11-15-6-1-3-9-18(15)24(26)27)23-13-5-7-16(14-23)21-22-17-8-2-4-10-19(17)28-21/h1-4,6,8-12,16H,5,7,13-14H2/b12-11+/t16-/m1/s1.
What are the key properties of (E)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one?
(E)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one has a molecular weight of 393.47 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 9235430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).