2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C25H22ClN3O4S — CID 126130798

IUPAC2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESO=C(Cn1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21)NC[C@H]1CCCO1
InChIInChI=1S/C25H22ClN3O4S/c26-17-5-3-6-18(12-17)29-24(31)22(34-25(29)32)11-16-14-28(21-9-2-1-8-20(16)21)15-23(30)27-13-19-7-4-10-33-19/h1-3,5-6,8-9,11-12,14,19H,4,7,10,13,15H2,(H,27,30)/b22-11-/t19-/m1/s1
InChIKeyANIXONGWACLSGZ-VCYKRWNGSA-N
MW495.99 g/mol
LogP4.83
Rot. Bonds6

About 2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 126130798) has the molecular formula C25H22ClN3O4S and a molecular weight of 495.99 g/mol. Its IUPAC name is 2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID126130798
Molecular FormulaC25H22ClN3O4S
Molecular Weight495.99 g/mol
Exact Mass495.10
IUPAC Name2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESO=C(Cn1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21)NC[C@H]1CCCO1
InChIInChI=1S/C25H22ClN3O4S/c26-17-5-3-6-18(12-17)29-24(31)22(34-25(29)32)11-16-14-28(21-9-2-1-8-20(16)21)15-23(30)27-13-19-7-4-10-33-19/h1-3,5-6,8-9,11-12,14,19H,4,7,10,13,15H2,(H,27,30)/b22-11-/t19-/m1/s1
InChIKeyANIXONGWACLSGZ-VCYKRWNGSA-N
XLogP4.83
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 126141098
2-[3-[(Z)-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 126132110
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-[3-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
CID 126220306
2-[3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 126132204
N-[[(2R)-oxolan-2-yl]methyl]-2-[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 126137201
2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 126132958
N-[[(2S)-oxolan-2-yl]methyl]-2-[3-[(E)-(2-oxo-1-phenylindol-3-ylidene)methyl]indol-1-yl]acetamide
CID 92651209
N-(oxolan-2-ylmethyl)-2-[3-[(2-oxo-1-phenylindol-3-ylidene)methyl]indol-1-yl]acetamide
CID 3455960
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
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)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-cyclohexylacetamide
CID 126136482

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 126130798) is 2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is O=C(Cn1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21)NC[C@H]1CCCO1.
What is the InChIKey of 2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is ANIXONGWACLSGZ-VCYKRWNGSA-N. The full InChI is InChI=1S/C25H22ClN3O4S/c26-17-5-3-6-18(12-17)29-24(31)22(34-25(29)32)11-16-14-28(21-9-2-1-8-20(16)21)15-23(30)27-13-19-7-4-10-33-19/h1-3,5-6,8-9,11-12,14,19H,4,7,10,13,15H2,(H,27,30)/b22-11-/t19-/m1/s1.
What are the key properties of 2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 495.99 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 126130798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).