tert-butyl (2S)-1-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinazolin-4-yl]pyrrolidine-2-carboxylate

C21H22N4O4S — CID 86600936

IUPACtert-butyl (2S)-1-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinazolin-4-yl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1c1ncnc2ccc(C=C3SC(=O)NC3=O)cc12
InChIInChI=1S/C21H22N4O4S/c1-21(2,3)29-19(27)15-5-4-8-25(15)17-13-9-12(6-7-14(13)22-11-23-17)10-16-18(26)24-20(28)30-16/h6-7,9-11,15H,4-5,8H2,1-3H3,(H,24,26,28)/t15-/m0/s1
InChIKeyVJUOELZTDZHOTR-HNNXBMFYSA-N
MW426.50 g/mol
LogP3.26
Rot. Bonds3

About tert-butyl (2S)-1-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinazolin-4-yl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinazolin-4-yl]pyrrolidine-2-carboxylate (PubChem CID 86600936) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is tert-butyl (2S)-1-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinazolin-4-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinazolin-4-yl]pyrrolidine-2-carboxylate
PubChem CID86600936
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Nametert-butyl (2S)-1-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinazolin-4-yl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1c1ncnc2ccc(C=C3SC(=O)NC3=O)cc12
InChIInChI=1S/C21H22N4O4S/c1-21(2,3)29-19(27)15-5-4-8-25(15)17-13-9-12(6-7-14(13)22-11-23-17)10-16-18(26)24-20(28)30-16/h6-7,9-11,15H,4-5,8H2,1-3H3,(H,24,26,28)/t15-/m0/s1
InChIKeyVJUOELZTDZHOTR-HNNXBMFYSA-N
XLogP3.26
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 tert-butyl (2S)-1-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinazolin-4-yl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinazolin-4-yl]pyrrolidine-2-carboxylate (CID 86600936) is tert-butyl (2S)-1-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinazolin-4-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinazolin-4-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinazolin-4-yl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1c1ncnc2ccc(C=C3SC(=O)NC3=O)cc12.
What is the InChIKey of tert-butyl (2S)-1-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinazolin-4-yl]pyrrolidine-2-carboxylate?
The InChIKey is VJUOELZTDZHOTR-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-21(2,3)29-19(27)15-5-4-8-25(15)17-13-9-12(6-7-14(13)22-11-23-17)10-16-18(26)24-20(28)30-16/h6-7,9-11,15H,4-5,8H2,1-3H3,(H,24,26,28)/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinazolin-4-yl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinazolin-4-yl]pyrrolidine-2-carboxylate has a molecular weight of 426.50 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinazolin-4-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 86600936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).