2-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide

C21H17ClN4O2S — CID 137108283

IUPAC2-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
SMILESCc1c(Cl)cccc1/N=C1\NC(=O)/C(=C/c2cn(CC(N)=O)c3ccccc23)S1
InChIInChI=1S/C21H17ClN4O2S/c1-12-15(22)6-4-7-16(12)24-21-25-20(28)18(29-21)9-13-10-26(11-19(23)27)17-8-3-2-5-14(13)17/h2-10H,11H2,1H3,(H2,23,27)(H,24,25,28)/b18-9-
InChIKeyHGISZGQGAOQOLX-NVMNQCDNSA-N
MW424.91 g/mol
LogP3.98
Rot. Bonds4

About 2-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide

2-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide (PubChem CID 137108283) has the molecular formula C21H17ClN4O2S and a molecular weight of 424.91 g/mol. Its IUPAC name is 2-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
PubChem CID137108283
Molecular FormulaC21H17ClN4O2S
Molecular Weight424.91 g/mol
Exact Mass424.08
IUPAC Name2-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
SMILESCc1c(Cl)cccc1/N=C1\NC(=O)/C(=C/c2cn(CC(N)=O)c3ccccc23)S1
InChIInChI=1S/C21H17ClN4O2S/c1-12-15(22)6-4-7-16(12)24-21-25-20(28)18(29-21)9-13-10-26(11-19(23)27)17-8-3-2-5-14(13)17/h2-10H,11H2,1H3,(H2,23,27)(H,24,25,28)/b18-9-
InChIKeyHGISZGQGAOQOLX-NVMNQCDNSA-N
XLogP3.98
TPSA89.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 137137149
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137077330
2-[3-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 135423230
methyl 2-[3-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
CID 137107315
(5E)-5-[(1-benzylindol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 135512076
(5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137050847
(5Z)-2-(2,3-dichlorophenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 135444312
(5Z)-2-(2-chlorophenyl)imino-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137060775
5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135439420
(5E)-2-(2,3-dichlorophenyl)imino-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137080033
(5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137136548
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(4-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one
CID 137022125

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?
The IUPAC name of 2-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide (CID 137108283) is 2-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide.
What is the SMILES notation for 2-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?
The canonical SMILES for 2-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide is Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C/c2cn(CC(N)=O)c3ccccc23)S1.
What is the InChIKey of 2-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?
The InChIKey is HGISZGQGAOQOLX-NVMNQCDNSA-N. The full InChI is InChI=1S/C21H17ClN4O2S/c1-12-15(22)6-4-7-16(12)24-21-25-20(28)18(29-21)9-13-10-26(11-19(23)27)17-8-3-2-5-14(13)17/h2-10H,11H2,1H3,(H2,23,27)(H,24,25,28)/b18-9-.
What are the key properties of 2-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?
2-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide has a molecular weight of 424.91 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide is sourced from PubChem (CID 137108283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).