(5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one

C27H21Cl2N3O2S — CID 137162228

IUPAC(5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2c(C)n(Cc3ccc(Cl)cc3)c3ccccc23)S1
InChIInChI=1S/C27H21Cl2N3O2S/c1-16-21(20-5-3-4-6-23(20)32(16)15-17-7-9-18(28)10-8-17)14-25-26(33)31-27(35-25)30-22-13-19(29)11-12-24(22)34-2/h3-14H,15H2,1-2H3,(H,30,31,33)/b25-14-
InChIKeyDUAXQUVOFIDSHQ-QFEZKATASA-N
MW522.46 g/mol
LogP7.21
Rot. Bonds5

About (5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137162228) has the molecular formula C27H21Cl2N3O2S and a molecular weight of 522.46 g/mol. Its IUPAC name is (5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one
PubChem CID137162228
Molecular FormulaC27H21Cl2N3O2S
Molecular Weight522.46 g/mol
Exact Mass521.07
IUPAC Name(5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2c(C)n(Cc3ccc(Cl)cc3)c3ccccc23)S1
InChIInChI=1S/C27H21Cl2N3O2S/c1-16-21(20-5-3-4-6-23(20)32(16)15-17-7-9-18(28)10-8-17)14-25-26(33)31-27(35-25)30-22-13-19(29)11-12-24(22)34-2/h3-14H,15H2,1-2H3,(H,30,31,33)/b25-14-
InChIKeyDUAXQUVOFIDSHQ-QFEZKATASA-N
XLogP7.21
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.46
LogP ≤ 57.21
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

(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137162517
(5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137140549
(5Z)-5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137118871
(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137118766
(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137101704
(5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137136548
ethyl 2-[3-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetate
CID 137118867
(5Z)-5-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137162296
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137064811
(5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137173799
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137064592
(5Z)-2-(4-ethylphenyl)imino-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137021389

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one (CID 137162228) is (5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one is COc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2c(C)n(Cc3ccc(Cl)cc3)c3ccccc23)S1.
What is the InChIKey of (5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is DUAXQUVOFIDSHQ-QFEZKATASA-N. The full InChI is InChI=1S/C27H21Cl2N3O2S/c1-16-21(20-5-3-4-6-23(20)32(16)15-17-7-9-18(28)10-8-17)14-25-26(33)31-27(35-25)30-22-13-19(29)11-12-24(22)34-2/h3-14H,15H2,1-2H3,(H,30,31,33)/b25-14-.
What are the key properties of (5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 522.46 g/mol, XLogP of 7.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137162228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).