2-[3-[(E)-[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetic acid

C22H18ClN3O3S — CID 1233250

IUPAC2-[3-[(E)-[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(/C=C2/S/C(=N\c3ccc(Cl)cc3)N(C)C2=O)c2ccccc2n1CC(=O)O
InChIInChI=1S/C22H18ClN3O3S/c1-13-17(16-5-3-4-6-18(16)26(13)12-20(27)28)11-19-21(29)25(2)22(30-19)24-15-9-7-14(23)8-10-15/h3-11H,12H2,1-2H3,(H,27,28)/b19-11+,24-22-
InChIKeyLFBLIOFDCJZQGI-MSBDOUPJSA-N
MW439.92 g/mol
LogP4.92
Rot. Bonds4

About 2-[3-[(E)-[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetic acid

2-[3-[(E)-[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetic acid (PubChem CID 1233250) has the molecular formula C22H18ClN3O3S and a molecular weight of 439.92 g/mol. Its IUPAC name is 2-[3-[(E)-[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetic acid
PubChem CID1233250
Molecular FormulaC22H18ClN3O3S
Molecular Weight439.92 g/mol
Exact Mass439.08
IUPAC Name2-[3-[(E)-[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(/C=C2/S/C(=N\c3ccc(Cl)cc3)N(C)C2=O)c2ccccc2n1CC(=O)O
InChIInChI=1S/C22H18ClN3O3S/c1-13-17(16-5-3-4-6-18(16)26(13)12-20(27)28)11-19-21(29)25(2)22(30-19)24-15-9-7-14(23)8-10-15/h3-11H,12H2,1-2H3,(H,27,28)/b19-11+,24-22-
InChIKeyLFBLIOFDCJZQGI-MSBDOUPJSA-N
XLogP4.92
TPSA74.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 54.92
H-Bond Donors ≤ 51
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-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetic acid
CID 1233251
(5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 21232920
ethyl 2-[3-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetate
CID 126018921
N-(furan-2-ylmethyl)-2-[3-[(Z)-[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetamide
CID 86206579
2-[(5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126132016
ethyl 3-[[5-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3374276
ethyl 3-[[5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4237455
2-[3-[(Z)-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
CID 6058252
2-[5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 73385831
(5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126030938
(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(4-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 9486645
ethyl 4-[[(5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6532197

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(E)-[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetic acid (CID 1233250) is 2-[3-[(E)-[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(E)-[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(E)-[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetic acid is Cc1c(/C=C2/S/C(=N\c3ccc(Cl)cc3)N(C)C2=O)c2ccccc2n1CC(=O)O.
What is the InChIKey of 2-[3-[(E)-[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetic acid?
The InChIKey is LFBLIOFDCJZQGI-MSBDOUPJSA-N. The full InChI is InChI=1S/C22H18ClN3O3S/c1-13-17(16-5-3-4-6-18(16)26(13)12-20(27)28)11-19-21(29)25(2)22(30-19)24-15-9-7-14(23)8-10-15/h3-11H,12H2,1-2H3,(H,27,28)/b19-11+,24-22-.
What are the key properties of 2-[3-[(E)-[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetic acid?
2-[3-[(E)-[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetic acid has a molecular weight of 439.92 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 1233250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).