ethyl 6-[(Z)-[2-[2-chloro-5-(cyclobutanecarbonylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-morpholin-4-ylquinoline-3-carboxylate

C31H30ClN5O5S — CID 135435406

IUPACethyl 6-[(Z)-[2-[2-chloro-5-(cyclobutanecarbonylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-morpholin-4-ylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(/C=C3\S/C(=N/c4cc(NC(=O)C5CCC5)ccc4Cl)NC3=O)cc2c1N1CCOCC1
InChIInChI=1S/C31H30ClN5O5S/c1-2-42-30(40)22-17-33-24-9-6-18(14-21(24)27(22)37-10-12-41-13-11-37)15-26-29(39)36-31(43-26)35-25-16-20(7-8-23(25)32)34-28(38)19-4-3-5-19/h6-9,14-17,19H,2-5,10-13H2,1H3,(H,34,38)(H,35,36,39)/b26-15-
InChIKeyFLILEQSANAYTDU-YSMPRRRNSA-N
MW620.13 g/mol
LogP5.53
Rot. Bonds7

About ethyl 6-[(Z)-[2-[2-chloro-5-(cyclobutanecarbonylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-morpholin-4-ylquinoline-3-carboxylate

ethyl 6-[(Z)-[2-[2-chloro-5-(cyclobutanecarbonylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-morpholin-4-ylquinoline-3-carboxylate (PubChem CID 135435406) has the molecular formula C31H30ClN5O5S and a molecular weight of 620.13 g/mol. Its IUPAC name is ethyl 6-[(Z)-[2-[2-chloro-5-(cyclobutanecarbonylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-morpholin-4-ylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(Z)-[2-[2-chloro-5-(cyclobutanecarbonylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-morpholin-4-ylquinoline-3-carboxylate
PubChem CID135435406
Molecular FormulaC31H30ClN5O5S
Molecular Weight620.13 g/mol
Exact Mass619.17
IUPAC Nameethyl 6-[(Z)-[2-[2-chloro-5-(cyclobutanecarbonylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-morpholin-4-ylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(/C=C3\S/C(=N/c4cc(NC(=O)C5CCC5)ccc4Cl)NC3=O)cc2c1N1CCOCC1
InChIInChI=1S/C31H30ClN5O5S/c1-2-42-30(40)22-17-33-24-9-6-18(14-21(24)27(22)37-10-12-41-13-11-37)15-26-29(39)36-31(43-26)35-25-16-20(7-8-23(25)32)34-28(38)19-4-3-5-19/h6-9,14-17,19H,2-5,10-13H2,1H3,(H,34,38)(H,35,36,39)/b26-15-
InChIKeyFLILEQSANAYTDU-YSMPRRRNSA-N
XLogP5.53
TPSA122.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.13
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 6-[(Z)-[2-[2-chloro-5-(cyclobutanecarbonylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-morpholin-4-ylquinoline-3-carboxylate with MolForge

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Related Compounds

N-[4-chloro-3-[[5-[(3-morpholin-4-ylquinoxalin-6-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]cyclobutanecarboxamide
CID 136594567
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
ethyl 4-chloro-6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carboxylate
CID 136642235
N-[4-chloro-3-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]-2-morpholin-4-ylacetamide
CID 136659537
6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethyl-4-morpholin-4-ylquinoline-3-carboxylic acid
CID 173085696
ethyl 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carboxylate
CID 136509892
N-[4-chloro-3-[[4-oxo-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]ethanesulfonamide
CID 136652412
ethyl 4-[4-(phenylcarbamoyl)piperidin-1-yl]quinoline-3-carboxylate
CID 49428479
(5E)-2-(2-chlorophenyl)imino-5-[[2-methyl-3-(2-piperidin-1-ylethyl)benzimidazol-5-yl]methylidene]-1,3-thiazolidin-4-one
CID 135445213
(5E)-2-(2-chlorophenyl)imino-5-[[3-(3-morpholin-4-ylpropyl)benzimidazol-5-yl]methylidene]-1,3-thiazolidin-4-one
CID 135490073
ethyl 10-(cyclohexanecarbonylamino)-4-oxopyrimido[1,2-c]quinazoline-3-carboxylate
CID 13302089
ethyl 4-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]piperidin-1-yl]quinoline-3-carboxylate
CID 133305532

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(Z)-[2-[2-chloro-5-(cyclobutanecarbonylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-morpholin-4-ylquinoline-3-carboxylate?
The IUPAC name of ethyl 6-[(Z)-[2-[2-chloro-5-(cyclobutanecarbonylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-morpholin-4-ylquinoline-3-carboxylate (CID 135435406) is ethyl 6-[(Z)-[2-[2-chloro-5-(cyclobutanecarbonylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-morpholin-4-ylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-[(Z)-[2-[2-chloro-5-(cyclobutanecarbonylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-morpholin-4-ylquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-[(Z)-[2-[2-chloro-5-(cyclobutanecarbonylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-morpholin-4-ylquinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(/C=C3\S/C(=N/c4cc(NC(=O)C5CCC5)ccc4Cl)NC3=O)cc2c1N1CCOCC1.
What is the InChIKey of ethyl 6-[(Z)-[2-[2-chloro-5-(cyclobutanecarbonylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-morpholin-4-ylquinoline-3-carboxylate?
The InChIKey is FLILEQSANAYTDU-YSMPRRRNSA-N. The full InChI is InChI=1S/C31H30ClN5O5S/c1-2-42-30(40)22-17-33-24-9-6-18(14-21(24)27(22)37-10-12-41-13-11-37)15-26-29(39)36-31(43-26)35-25-16-20(7-8-23(25)32)34-28(38)19-4-3-5-19/h6-9,14-17,19H,2-5,10-13H2,1H3,(H,34,38)(H,35,36,39)/b26-15-.
What are the key properties of ethyl 6-[(Z)-[2-[2-chloro-5-(cyclobutanecarbonylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-morpholin-4-ylquinoline-3-carboxylate?
ethyl 6-[(Z)-[2-[2-chloro-5-(cyclobutanecarbonylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-morpholin-4-ylquinoline-3-carboxylate has a molecular weight of 620.13 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(Z)-[2-[2-chloro-5-(cyclobutanecarbonylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-morpholin-4-ylquinoline-3-carboxylate is sourced from PubChem (CID 135435406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).