(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one

C22H18ClN3OS — CID 137059509

IUPAC(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCc1cccc(-n2cccc2/C=C2/S/C(=N/c3cccc(Cl)c3C)NC2=O)c1
InChIInChI=1S/C22H18ClN3OS/c1-14-6-3-7-16(12-14)26-11-5-8-17(26)13-20-21(27)25-22(28-20)24-19-10-4-9-18(23)15(19)2/h3-13H,1-2H3,(H,24,25,27)/b20-13+
InChIKeyMCQSZFSNIOUTFU-DEDYPNTBSA-N
MW407.93 g/mol
LogP5.64
Rot. Bonds3

About (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one

(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137059509) has the molecular formula C22H18ClN3OS and a molecular weight of 407.93 g/mol. Its IUPAC name is (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one
PubChem CID137059509
Molecular FormulaC22H18ClN3OS
Molecular Weight407.93 g/mol
Exact Mass407.09
IUPAC Name(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCc1cccc(-n2cccc2/C=C2/S/C(=N/c3cccc(Cl)c3C)NC2=O)c1
InChIInChI=1S/C22H18ClN3OS/c1-14-6-3-7-16(12-14)26-11-5-8-17(26)13-20-21(27)25-22(28-20)24-19-10-4-9-18(23)15(19)2/h3-13H,1-2H3,(H,24,25,27)/b20-13+
InChIKeyMCQSZFSNIOUTFU-DEDYPNTBSA-N
XLogP5.64
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.93
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137129194
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 137079600
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 137173179
(5E)-2-(2,3-dichlorophenyl)imino-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 137080124
(5Z)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137047395
(5Z)-2-(2-methylphenyl)imino-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135563318
(5E)-5-[(5-bromothiophen-2-yl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137128991
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135448778
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137020159
(5Z)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137023087
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(4-methoxy-2-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137022181
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3-iodophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135781845

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 137059509) is (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one is Cc1cccc(-n2cccc2/C=C2/S/C(=N/c3cccc(Cl)c3C)NC2=O)c1.
What is the InChIKey of (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is MCQSZFSNIOUTFU-DEDYPNTBSA-N. The full InChI is InChI=1S/C22H18ClN3OS/c1-14-6-3-7-16(12-14)26-11-5-8-17(26)13-20-21(27)25-22(28-20)24-19-10-4-9-18(23)15(19)2/h3-13H,1-2H3,(H,24,25,27)/b20-13+.
What are the key properties of (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one?
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 407.93 g/mol, XLogP of 5.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137059509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).