N-tert-butyl-2-[4-[[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzenesulfonamide

C31H27ClN2O5S2 — CID 10258124

IUPACN-tert-butyl-2-[4-[[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)S/C(=C\c3ccc(-c4cccc(Cl)c4)o3)C2=O)cc1
InChIInChI=1S/C31H27ClN2O5S2/c1-31(2,3)33-41(37,38)28-10-5-4-9-25(28)21-13-11-20(12-14-21)19-34-29(35)27(40-30(34)36)18-24-15-16-26(39-24)22-7-6-8-23(32)17-22/h4-18,33H,19H2,1-3H3/b27-18-
InChIKeyKZVAJXXILVWAIV-IMRQLAEWSA-N
MW607.15 g/mol
LogP7.58
Rot. Bonds7

About N-tert-butyl-2-[4-[[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzenesulfonamide

N-tert-butyl-2-[4-[[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzenesulfonamide (PubChem CID 10258124) has the molecular formula C31H27ClN2O5S2 and a molecular weight of 607.15 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzenesulfonamide
PubChem CID10258124
Molecular FormulaC31H27ClN2O5S2
Molecular Weight607.15 g/mol
Exact Mass606.10
IUPAC NameN-tert-butyl-2-[4-[[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)S/C(=C\c3ccc(-c4cccc(Cl)c4)o3)C2=O)cc1
InChIInChI=1S/C31H27ClN2O5S2/c1-31(2,3)33-41(37,38)28-10-5-4-9-25(28)21-13-11-20(12-14-21)19-34-29(35)27(40-30(34)36)18-24-15-16-26(39-24)22-7-6-8-23(32)17-22/h4-18,33H,19H2,1-3H3/b27-18-
InChIKeyKZVAJXXILVWAIV-IMRQLAEWSA-N
XLogP7.58
TPSA96.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.15
LogP ≤ 57.58
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

(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 2185982
(5Z)-3-benzyl-2-benzylimino-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 21207022
5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-sulfanylidene-1,3-thiazolidin-2-one
CID 75114361
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-sulfanylidene-1,3-thiazolidin-2-one
CID 45381458
2-[5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 5219110
(5Z)-3-[(3-bromophenyl)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126162836
(5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126131668
(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124641720
(5E)-3-[(3-nitrophenyl)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1316130
(2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 2243734
(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124666747
ethyl 5-[5-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate
CID 124663478

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-2-[4-[[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzenesulfonamide (CID 10258124) is N-tert-butyl-2-[4-[[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-2-[4-[[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-2-[4-[[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)S/C(=C\c3ccc(-c4cccc(Cl)c4)o3)C2=O)cc1.
What is the InChIKey of N-tert-butyl-2-[4-[[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzenesulfonamide?
The InChIKey is KZVAJXXILVWAIV-IMRQLAEWSA-N. The full InChI is InChI=1S/C31H27ClN2O5S2/c1-31(2,3)33-41(37,38)28-10-5-4-9-25(28)21-13-11-20(12-14-21)19-34-29(35)27(40-30(34)36)18-24-15-16-26(39-24)22-7-6-8-23(32)17-22/h4-18,33H,19H2,1-3H3/b27-18-.
What are the key properties of N-tert-butyl-2-[4-[[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzenesulfonamide?
N-tert-butyl-2-[4-[[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzenesulfonamide has a molecular weight of 607.15 g/mol, XLogP of 7.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 10258124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).