5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

C18H23N3O4S — CID 123493788

IUPAC5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(C=C2SC(=O)NC2=O)c(N2CC[C@H](N(C)C)C2)cc1OC
InChIInChI=1S/C18H23N3O4S/c1-20(2)12-5-6-21(10-12)13-9-15(25-4)14(24-3)7-11(13)8-16-17(22)19-18(23)26-16/h7-9,12H,5-6,10H2,1-4H3,(H,19,22,23)/t12-/m0/s1
InChIKeyNQGWOFHMANFLJC-LBPRGKRZSA-N
MW377.47 g/mol
LogP2.17
Rot. Bonds5

About 5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 123493788) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is 5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID123493788
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(C=C2SC(=O)NC2=O)c(N2CC[C@H](N(C)C)C2)cc1OC
InChIInChI=1S/C18H23N3O4S/c1-20(2)12-5-6-21(10-12)13-9-15(25-4)14(24-3)7-11(13)8-16-17(22)19-18(23)26-16/h7-9,12H,5-6,10H2,1-4H3,(H,19,22,23)/t12-/m0/s1
InChIKeyNQGWOFHMANFLJC-LBPRGKRZSA-N
XLogP2.17
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 123493788) is 5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(C=C2SC(=O)NC2=O)c(N2CC[C@H](N(C)C)C2)cc1OC.
What is the InChIKey of 5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is NQGWOFHMANFLJC-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-20(2)12-5-6-21(10-12)13-9-15(25-4)14(24-3)7-11(13)8-16-17(22)19-18(23)26-16/h7-9,12H,5-6,10H2,1-4H3,(H,19,22,23)/t12-/m0/s1.
What are the key properties of 5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 377.47 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123493788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).