tert-butyl N-[5-[[4-(2-methoxyethoxy)quinolin-6-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]carbamate

C21H23N3O5S — CID 136647824

IUPACtert-butyl N-[5-[[4-(2-methoxyethoxy)quinolin-6-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]carbamate
SMILESCOCCOc1ccnc2ccc(C=C3SC(=NC(=O)OC(C)(C)C)NC3=O)cc12
InChIInChI=1S/C21H23N3O5S/c1-21(2,3)29-20(26)24-19-23-18(25)17(30-19)12-13-5-6-15-14(11-13)16(7-8-22-15)28-10-9-27-4/h5-8,11-12H,9-10H2,1-4H3,(H,23,24,25,26)
InChIKeyKJUUBIDKUPYRKB-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.76
Rot. Bonds5

About tert-butyl N-[5-[[4-(2-methoxyethoxy)quinolin-6-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]carbamate

tert-butyl N-[5-[[4-(2-methoxyethoxy)quinolin-6-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]carbamate (PubChem CID 136647824) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is tert-butyl N-[5-[[4-(2-methoxyethoxy)quinolin-6-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[4-(2-methoxyethoxy)quinolin-6-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]carbamate
PubChem CID136647824
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Nametert-butyl N-[5-[[4-(2-methoxyethoxy)quinolin-6-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]carbamate
SMILESCOCCOc1ccnc2ccc(C=C3SC(=NC(=O)OC(C)(C)C)NC3=O)cc12
InChIInChI=1S/C21H23N3O5S/c1-21(2,3)29-20(26)24-19-23-18(25)17(30-19)12-13-5-6-15-14(11-13)16(7-8-22-15)28-10-9-27-4/h5-8,11-12H,9-10H2,1-4H3,(H,23,24,25,26)
InChIKeyKJUUBIDKUPYRKB-UHFFFAOYSA-N
XLogP3.76
TPSA99.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[(4-ethoxyquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 76839177
5-[(4-ethoxyquinolin-6-yl)methylidene]-2-[(1R)-2-hydroxy-1-phenylethyl]imino-1,3-thiazolidin-4-one
CID 136631016
(5Z)-5-[(4-methoxyquinolin-6-yl)methylidene]-2-[(1R,2S)-2-phenylcyclopropyl]imino-1,3-thiazolidin-4-one
CID 135467081
(5Z)-2-[(2-chloro-6-methylphenyl)methylimino]-5-[(4-ethoxyquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
CID 135489545
(5Z)-5-[(4-ethoxyquinolin-6-yl)methylidene]-2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one
CID 135989934
(5Z)-5-[[4-(cyclohexylmethoxy)quinolin-6-yl]methylidene]-2-[(1R,2S)-2-phenylcyclopropyl]imino-1,3-thiazolidin-4-one
CID 135428028
2-amino-5-[(4-ethoxyquinolin-6-yl)methylidene]-1,3-thiazol-4-one
CID 76839176
N-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137126774
N-[(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137124558
(5E)-2-(2,6-dichlorophenyl)imino-5-[[4-(dimethylamino)quinolin-6-yl]methylidene]-1,3-thiazolidin-4-one
CID 135435341
5-[[4-(dimethylamino)quinazolin-6-yl]methylidene]-2-methylimino-1,3-thiazolidin-4-one
CID 136618851
N-[(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137124454

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[4-(2-methoxyethoxy)quinolin-6-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]carbamate?
The IUPAC name of tert-butyl N-[5-[[4-(2-methoxyethoxy)quinolin-6-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]carbamate (CID 136647824) is tert-butyl N-[5-[[4-(2-methoxyethoxy)quinolin-6-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[4-(2-methoxyethoxy)quinolin-6-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]carbamate?
The canonical SMILES for tert-butyl N-[5-[[4-(2-methoxyethoxy)quinolin-6-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]carbamate is COCCOc1ccnc2ccc(C=C3SC(=NC(=O)OC(C)(C)C)NC3=O)cc12.
What is the InChIKey of tert-butyl N-[5-[[4-(2-methoxyethoxy)quinolin-6-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]carbamate?
The InChIKey is KJUUBIDKUPYRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-21(2,3)29-20(26)24-19-23-18(25)17(30-19)12-13-5-6-15-14(11-13)16(7-8-22-15)28-10-9-27-4/h5-8,11-12H,9-10H2,1-4H3,(H,23,24,25,26).
What are the key properties of tert-butyl N-[5-[[4-(2-methoxyethoxy)quinolin-6-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]carbamate?
tert-butyl N-[5-[[4-(2-methoxyethoxy)quinolin-6-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]carbamate has a molecular weight of 429.50 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[4-(2-methoxyethoxy)quinolin-6-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]carbamate is sourced from PubChem (CID 136647824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).