6-[[2-[2-chloro-5-(2-methylpropanoylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethylquinoline-3-carboxylic acid

C26H23ClN4O4S — CID 173085781

IUPAC6-[[2-[2-chloro-5-(2-methylpropanoylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethylquinoline-3-carboxylic acid
SMILESCCc1nc2ccc(C=C3S/C(=N/c4cc(NC(=O)C(C)C)ccc4Cl)NC3=O)cc2cc1C(=O)O
InChIInChI=1S/C26H23ClN4O4S/c1-4-19-17(25(34)35)11-15-9-14(5-8-20(15)29-19)10-22-24(33)31-26(36-22)30-21-12-16(6-7-18(21)27)28-23(32)13(2)3/h5-13H,4H2,1-3H3,(H,28,32)(H,34,35)(H,30,31,33)
InChIKeyXMICLTUFOHBCIO-UHFFFAOYSA-N
MW523.01 g/mol
LogP5.63
Rot. Bonds6

About 6-[[2-[2-chloro-5-(2-methylpropanoylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethylquinoline-3-carboxylic acid

6-[[2-[2-chloro-5-(2-methylpropanoylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethylquinoline-3-carboxylic acid (PubChem CID 173085781) has the molecular formula C26H23ClN4O4S and a molecular weight of 523.01 g/mol. Its IUPAC name is 6-[[2-[2-chloro-5-(2-methylpropanoylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[[2-[2-chloro-5-(2-methylpropanoylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethylquinoline-3-carboxylic acid
PubChem CID173085781
Molecular FormulaC26H23ClN4O4S
Molecular Weight523.01 g/mol
Exact Mass522.11
IUPAC Name6-[[2-[2-chloro-5-(2-methylpropanoylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethylquinoline-3-carboxylic acid
SMILESCCc1nc2ccc(C=C3S/C(=N/c4cc(NC(=O)C(C)C)ccc4Cl)NC3=O)cc2cc1C(=O)O
InChIInChI=1S/C26H23ClN4O4S/c1-4-19-17(25(34)35)11-15-9-14(5-8-20(15)29-19)10-22-24(33)31-26(36-22)30-21-12-16(6-7-18(21)27)28-23(32)13(2)3/h5-13H,4H2,1-3H3,(H,28,32)(H,34,35)(H,30,31,33)
InChIKeyXMICLTUFOHBCIO-UHFFFAOYSA-N
XLogP5.63
TPSA120.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.01
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[[2-[2-chloro-5-(2-methylpropanoylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethylquinoline-3-carboxylic acid with MolForge

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Related Compounds

ethyl 6-[[2-[2-chloro-5-(2-methylpropanoylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-(4-methylpiperazin-1-yl)quinoline-3-carboxylate
CID 136630866
N-[4-chloro-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]-2-cyclopropylacetamide
CID 135428877
N-[4-chloro-3-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]-2-piperazin-1-ylacetamide
CID 136626174
N-[4-chloro-3-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]-2-morpholin-4-ylacetamide
CID 136659537
N-[4-chloro-3-[[4-oxo-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]ethanesulfonamide
CID 136652412
N-[3-chloro-4-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]benzamide
CID 136654761
N-[4-chloro-3-[[5-[(3-morpholin-4-ylquinoxalin-6-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]cyclobutanecarboxamide
CID 136594567
N-[4-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
CID 135536220
2-[2-chloro-5-(hydroxymethyl)phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136650741
6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethyl-4-pyridin-4-ylquinoline-3-carboxylic acid
CID 173085863
tert-butyl N-[[4-chloro-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]methyl]carbamate
CID 135428847
4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzamide
CID 135428902

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[2-chloro-5-(2-methylpropanoylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethylquinoline-3-carboxylic acid?
The IUPAC name of 6-[[2-[2-chloro-5-(2-methylpropanoylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethylquinoline-3-carboxylic acid (CID 173085781) is 6-[[2-[2-chloro-5-(2-methylpropanoylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethylquinoline-3-carboxylic acid.
What is the SMILES notation for 6-[[2-[2-chloro-5-(2-methylpropanoylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethylquinoline-3-carboxylic acid?
The canonical SMILES for 6-[[2-[2-chloro-5-(2-methylpropanoylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethylquinoline-3-carboxylic acid is CCc1nc2ccc(C=C3S/C(=N/c4cc(NC(=O)C(C)C)ccc4Cl)NC3=O)cc2cc1C(=O)O.
What is the InChIKey of 6-[[2-[2-chloro-5-(2-methylpropanoylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethylquinoline-3-carboxylic acid?
The InChIKey is XMICLTUFOHBCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O4S/c1-4-19-17(25(34)35)11-15-9-14(5-8-20(15)29-19)10-22-24(33)31-26(36-22)30-21-12-16(6-7-18(21)27)28-23(32)13(2)3/h5-13H,4H2,1-3H3,(H,28,32)(H,34,35)(H,30,31,33).
What are the key properties of 6-[[2-[2-chloro-5-(2-methylpropanoylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethylquinoline-3-carboxylic acid?
6-[[2-[2-chloro-5-(2-methylpropanoylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethylquinoline-3-carboxylic acid has a molecular weight of 523.01 g/mol, XLogP of 5.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[2-chloro-5-(2-methylpropanoylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethylquinoline-3-carboxylic acid is sourced from PubChem (CID 173085781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).