2-[(5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C18H18Cl2N2O5S — CID 126216337

IUPAC2-[(5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCOc1c(Cl)cc(Cl)cc1/C=C1\SC(=O)N(CC(=O)NC[C@@H]2CCCO2)C1=O
InChIInChI=1S/C18H18Cl2N2O5S/c1-26-16-10(5-11(19)7-13(16)20)6-14-17(24)22(18(25)28-14)9-15(23)21-8-12-3-2-4-27-12/h5-7,12H,2-4,8-9H2,1H3,(H,21,23)/b14-6-/t12-/m0/s1
InChIKeyDXBLMJGKWZOUEF-JVXNRYDGSA-N
MW445.32 g/mol
LogP3.33
Rot. Bonds6

About 2-[(5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

2-[(5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 126216337) has the molecular formula C18H18Cl2N2O5S and a molecular weight of 445.32 g/mol. Its IUPAC name is 2-[(5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID126216337
Molecular FormulaC18H18Cl2N2O5S
Molecular Weight445.32 g/mol
Exact Mass444.03
IUPAC Name2-[(5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCOc1c(Cl)cc(Cl)cc1/C=C1\SC(=O)N(CC(=O)NC[C@@H]2CCCO2)C1=O
InChIInChI=1S/C18H18Cl2N2O5S/c1-26-16-10(5-11(19)7-13(16)20)6-14-17(24)22(18(25)28-14)9-15(23)21-8-12-3-2-4-27-12/h5-7,12H,2-4,8-9H2,1H3,(H,21,23)/b14-6-/t12-/m0/s1
InChIKeyDXBLMJGKWZOUEF-JVXNRYDGSA-N
XLogP3.33
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 126216201
2-[(5Z)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 126216488
2-[(5Z)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 126219610
ethyl 2-[4-[(Z)-[2,4-dioxo-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126215025
2-[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 126223659
2-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2097572
2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 3630200
2-[3-[(Z)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 126149558
2-[3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 126148931
2-[5-bromo-3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 126155482
3-butyl-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2928739
(5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126086251

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[(5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 126216337) is 2-[(5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[(5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[(5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is COc1c(Cl)cc(Cl)cc1/C=C1\SC(=O)N(CC(=O)NC[C@@H]2CCCO2)C1=O.
What is the InChIKey of 2-[(5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is DXBLMJGKWZOUEF-JVXNRYDGSA-N. The full InChI is InChI=1S/C18H18Cl2N2O5S/c1-26-16-10(5-11(19)7-13(16)20)6-14-17(24)22(18(25)28-14)9-15(23)21-8-12-3-2-4-27-12/h5-7,12H,2-4,8-9H2,1H3,(H,21,23)/b14-6-/t12-/m0/s1.
What are the key properties of 2-[(5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
2-[(5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 445.32 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 126216337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).