(E)-3-(2-nitrophenyl)-1-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one

C17H19N3O4S — CID 60609230

IUPAC(E)-3-(2-nitrophenyl)-1-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one
SMILESO=C(C1CSCN1C(=O)/C=C/c1ccccc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C17H19N3O4S/c21-16(8-7-13-5-1-2-6-14(13)20(23)24)19-12-25-11-15(19)17(22)18-9-3-4-10-18/h1-2,5-8,15H,3-4,9-12H2/b8-7+
InChIKeyQDJYLLFYCSUEDR-BQYQJAHWSA-N
MW361.42 g/mol
LogP2.13
Rot. Bonds4

About (E)-3-(2-nitrophenyl)-1-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one

(E)-3-(2-nitrophenyl)-1-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one (PubChem CID 60609230) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is (E)-3-(2-nitrophenyl)-1-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-nitrophenyl)-1-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one
PubChem CID60609230
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name(E)-3-(2-nitrophenyl)-1-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one
SMILESO=C(C1CSCN1C(=O)/C=C/c1ccccc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C17H19N3O4S/c21-16(8-7-13-5-1-2-6-14(13)20(23)24)19-12-25-11-15(19)17(22)18-9-3-4-10-18/h1-2,5-8,15H,3-4,9-12H2/b8-7+
InChIKeyQDJYLLFYCSUEDR-BQYQJAHWSA-N
XLogP2.13
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.13
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

N-butan-2-yl-3-[(E)-3-(2-nitrophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxamide
CID 60608939
(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-[(4S)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one
CID 97462566
1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 77104404
(4R)-3-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 93310303
1-[4-(aminomethyl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 76923156
(E)-1-(4-ethylpiperazin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 889251
(E)-1-[3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 73330563
(E)-3-(2-nitrophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 9022688
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
CID 5382706
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
(E)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 9235430
[(3S)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidin-3-yl]methylurea
CID 51726244

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-nitrophenyl)-1-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-nitrophenyl)-1-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one (CID 60609230) is (E)-3-(2-nitrophenyl)-1-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-nitrophenyl)-1-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-nitrophenyl)-1-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one is O=C(C1CSCN1C(=O)/C=C/c1ccccc1[N+](=O)[O-])N1CCCC1.
What is the InChIKey of (E)-3-(2-nitrophenyl)-1-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one?
The InChIKey is QDJYLLFYCSUEDR-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H19N3O4S/c21-16(8-7-13-5-1-2-6-14(13)20(23)24)19-12-25-11-15(19)17(22)18-9-3-4-10-18/h1-2,5-8,15H,3-4,9-12H2/b8-7+.
What are the key properties of (E)-3-(2-nitrophenyl)-1-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one?
(E)-3-(2-nitrophenyl)-1-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one has a molecular weight of 361.42 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-nitrophenyl)-1-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one is sourced from PubChem (CID 60609230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).