1-chloro-4-methylbenzene;2-[(5Z)-2,4-dioxo-5-[[4-(2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetaldehyde

C21H18ClNO5S — CID 144722072

IUPAC1-chloro-4-methylbenzene;2-[(5Z)-2,4-dioxo-5-[[4-(2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetaldehyde
SMILESCc1ccc(Cl)cc1.O=CCOc1ccc(/C=C2\SC(=O)N(CC=O)C2=O)cc1
InChIInChI=1S/C14H11NO5S.C7H7Cl/c16-6-5-15-13(18)12(21-14(15)19)9-10-1-3-11(4-2-10)20-8-7-17;1-6-2-4-7(8)5-3-6/h1-4,6-7,9H,5,8H2;2-5H,1H3/b12-9-;
InChIKeyNCCLMXKCLXRKDV-MWMYENNMSA-N
MW431.90 g/mol
LogP4.15
Rot. Bonds6

About 1-chloro-4-methylbenzene;2-[(5Z)-2,4-dioxo-5-[[4-(2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetaldehyde

1-chloro-4-methylbenzene;2-[(5Z)-2,4-dioxo-5-[[4-(2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetaldehyde (PubChem CID 144722072) has the molecular formula C21H18ClNO5S and a molecular weight of 431.90 g/mol. Its IUPAC name is 1-chloro-4-methylbenzene;2-[(5Z)-2,4-dioxo-5-[[4-(2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetaldehyde.

Molecular Properties

Compound Name1-chloro-4-methylbenzene;2-[(5Z)-2,4-dioxo-5-[[4-(2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetaldehyde
PubChem CID144722072
Molecular FormulaC21H18ClNO5S
Molecular Weight431.90 g/mol
Exact Mass431.06
IUPAC Name1-chloro-4-methylbenzene;2-[(5Z)-2,4-dioxo-5-[[4-(2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetaldehyde
SMILESCc1ccc(Cl)cc1.O=CCOc1ccc(/C=C2\SC(=O)N(CC=O)C2=O)cc1
InChIInChI=1S/C14H11NO5S.C7H7Cl/c16-6-5-15-13(18)12(21-14(15)19)9-10-1-3-11(4-2-10)20-8-7-17;1-6-2-4-7(8)5-3-6/h1-4,6-7,9H,5,8H2;2-5H,1H3/b12-9-;
InChIKeyNCCLMXKCLXRKDV-MWMYENNMSA-N
XLogP4.15
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chlorophenyl)methyl]-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4070946
(5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126077759
5-[(4-ethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3584359
(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 88888294
(5Z)-3-ethyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2202274
2-[4-[(E)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411362
(5E)-3-[(4-methylphenyl)methyl]-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124664986
(5Z)-5-[[4-(4-methylphenyl)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 88888187
3-[(4-chlorophenyl)methyl]-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3532207
(5Z)-3-[(4-chlorophenyl)methyl]-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126245517
3-ethyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4515584
(5E)-3-[2-(4-chlorophenoxy)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 1206945

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methylbenzene;2-[(5Z)-2,4-dioxo-5-[[4-(2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetaldehyde?
The IUPAC name of 1-chloro-4-methylbenzene;2-[(5Z)-2,4-dioxo-5-[[4-(2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetaldehyde (CID 144722072) is 1-chloro-4-methylbenzene;2-[(5Z)-2,4-dioxo-5-[[4-(2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetaldehyde.
What is the SMILES notation for 1-chloro-4-methylbenzene;2-[(5Z)-2,4-dioxo-5-[[4-(2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetaldehyde?
The canonical SMILES for 1-chloro-4-methylbenzene;2-[(5Z)-2,4-dioxo-5-[[4-(2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetaldehyde is Cc1ccc(Cl)cc1.O=CCOc1ccc(/C=C2\SC(=O)N(CC=O)C2=O)cc1.
What is the InChIKey of 1-chloro-4-methylbenzene;2-[(5Z)-2,4-dioxo-5-[[4-(2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetaldehyde?
The InChIKey is NCCLMXKCLXRKDV-MWMYENNMSA-N. The full InChI is InChI=1S/C14H11NO5S.C7H7Cl/c16-6-5-15-13(18)12(21-14(15)19)9-10-1-3-11(4-2-10)20-8-7-17;1-6-2-4-7(8)5-3-6/h1-4,6-7,9H,5,8H2;2-5H,1H3/b12-9-;.
What are the key properties of 1-chloro-4-methylbenzene;2-[(5Z)-2,4-dioxo-5-[[4-(2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetaldehyde?
1-chloro-4-methylbenzene;2-[(5Z)-2,4-dioxo-5-[[4-(2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetaldehyde has a molecular weight of 431.90 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methylbenzene;2-[(5Z)-2,4-dioxo-5-[[4-(2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetaldehyde is sourced from PubChem (CID 144722072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).