[2-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methanesulfinate

C17H12NO4S2- — CID 10089853

IUPAC[2-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methanesulfinate
SMILESO=C1NC(=O)/C(=C/c2cccc(-c3ccccc3CS(=O)[O-])c2)S1
InChIInChI=1S/C17H13NO4S2/c19-16-15(23-17(20)18-16)9-11-4-3-6-12(8-11)14-7-2-1-5-13(14)10-24(21)22/h1-9H,10H2,(H,21,22)(H,18,19,20)/p-1/b15-9-
InChIKeyOERPFFCJIGUXFU-DHDCSXOGSA-M
MW358.42 g/mol
LogP3.06
Rot. Bonds4

About [2-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methanesulfinate

[2-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methanesulfinate (PubChem CID 10089853) has the molecular formula C17H12NO4S2- and a molecular weight of 358.42 g/mol. Its IUPAC name is [2-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methanesulfinate.

Molecular Properties

Compound Name[2-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methanesulfinate
PubChem CID10089853
Molecular FormulaC17H12NO4S2-
Molecular Weight358.42 g/mol
Exact Mass358.02
IUPAC Name[2-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methanesulfinate
SMILESO=C1NC(=O)/C(=C/c2cccc(-c3ccccc3CS(=O)[O-])c2)S1
InChIInChI=1S/C17H13NO4S2/c19-16-15(23-17(20)18-16)9-11-4-3-6-12(8-11)14-7-2-1-5-13(14)10-24(21)22/h1-9H,10H2,(H,21,22)(H,18,19,20)/p-1/b15-9-
InChIKeyOERPFFCJIGUXFU-DHDCSXOGSA-M
XLogP3.06
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[[3-(2-oxo-1H-quinolin-3-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58643361
(5Z)-5-[(4-phenylquinazolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 11616947
5-[[4-(4-ethylphenyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 141228477
(5Z)-5-[[3-(3-hydroxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122579989
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2243892
2-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 44608840
(5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139059666
(5Z)-5-[[4-(4-phenoxyphenyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 168664662
(5E)-5-(dibenzofuran-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 5293778
5-[(3-fluoro-4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 71378270
(5E)-5-[[3-[5-(1-adamantyl)-2-methyl-1,3-benzoxazol-7-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87994845
(5Z)-5-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 16634004

Frequently Asked Questions

What is the IUPAC name of [2-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methanesulfinate?
The IUPAC name of [2-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methanesulfinate (CID 10089853) is [2-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methanesulfinate.
What is the SMILES notation for [2-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methanesulfinate?
The canonical SMILES for [2-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methanesulfinate is O=C1NC(=O)/C(=C/c2cccc(-c3ccccc3CS(=O)[O-])c2)S1.
What is the InChIKey of [2-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methanesulfinate?
The InChIKey is OERPFFCJIGUXFU-DHDCSXOGSA-M. The full InChI is InChI=1S/C17H13NO4S2/c19-16-15(23-17(20)18-16)9-11-4-3-6-12(8-11)14-7-2-1-5-13(14)10-24(21)22/h1-9H,10H2,(H,21,22)(H,18,19,20)/p-1/b15-9-.
What are the key properties of [2-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methanesulfinate?
[2-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methanesulfinate has a molecular weight of 358.42 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methanesulfinate is sourced from PubChem (CID 10089853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).