2-[(5Z)-5-[[4-(2-methyl-5-nitrophenyl)sulfonyloxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylazanium

C19H18N3O6S3+ — CID 2425451

IUPAC2-[(5Z)-5-[[4-(2-methyl-5-nitrophenyl)sulfonyloxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylazanium
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Oc1ccc(/C=C2\SC(=S)N(CC[NH3+])C2=O)cc1
InChIInChI=1S/C19H17N3O6S3/c1-12-2-5-14(22(24)25)11-17(12)31(26,27)28-15-6-3-13(4-7-15)10-16-18(23)21(9-8-20)19(29)30-16/h2-7,10-11H,8-9,20H2,1H3/p+1/b16-10-
InChIKeyOYLZSTVQJTVOTQ-YBEGLDIGSA-O
MW480.57 g/mol
LogP2.11
Rot. Bonds7

About 2-[(5Z)-5-[[4-(2-methyl-5-nitrophenyl)sulfonyloxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylazanium

2-[(5Z)-5-[[4-(2-methyl-5-nitrophenyl)sulfonyloxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylazanium (PubChem CID 2425451) has the molecular formula C19H18N3O6S3+ and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-[(5Z)-5-[[4-(2-methyl-5-nitrophenyl)sulfonyloxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylazanium.

Molecular Properties

Compound Name2-[(5Z)-5-[[4-(2-methyl-5-nitrophenyl)sulfonyloxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylazanium
PubChem CID2425451
Molecular FormulaC19H18N3O6S3+
Molecular Weight480.57 g/mol
Exact Mass480.04
IUPAC Name2-[(5Z)-5-[[4-(2-methyl-5-nitrophenyl)sulfonyloxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylazanium
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Oc1ccc(/C=C2\SC(=S)N(CC[NH3+])C2=O)cc1
InChIInChI=1S/C19H17N3O6S3/c1-12-2-5-14(22(24)25)11-17(12)31(26,27)28-15-6-3-13(4-7-15)10-16-18(23)21(9-8-20)19(29)30-16/h2-7,10-11H,8-9,20H2,1H3/p+1/b16-10-
InChIKeyOYLZSTVQJTVOTQ-YBEGLDIGSA-O
XLogP2.11
TPSA134.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-butyl-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3115064
[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
CID 2890783
(5Z)-3-(2-hydroxyethyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409386
(5E)-3-methyl-5-[[4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271061
(5E)-5-[(3-nitrophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870184
(5E)-3-[(4-nitroanilino)methyl]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 51521123
[4-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 2272196
4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoic acid
CID 2339166
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
CID 2131915
3-benzyl-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1375827
(5Z)-3-(cyclopropylmethyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 177472769
(5Z)-3-ethyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6988233

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[4-(2-methyl-5-nitrophenyl)sulfonyloxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylazanium?
The IUPAC name of 2-[(5Z)-5-[[4-(2-methyl-5-nitrophenyl)sulfonyloxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylazanium (CID 2425451) is 2-[(5Z)-5-[[4-(2-methyl-5-nitrophenyl)sulfonyloxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylazanium.
What is the SMILES notation for 2-[(5Z)-5-[[4-(2-methyl-5-nitrophenyl)sulfonyloxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylazanium?
The canonical SMILES for 2-[(5Z)-5-[[4-(2-methyl-5-nitrophenyl)sulfonyloxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylazanium is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Oc1ccc(/C=C2\SC(=S)N(CC[NH3+])C2=O)cc1.
What is the InChIKey of 2-[(5Z)-5-[[4-(2-methyl-5-nitrophenyl)sulfonyloxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylazanium?
The InChIKey is OYLZSTVQJTVOTQ-YBEGLDIGSA-O. The full InChI is InChI=1S/C19H17N3O6S3/c1-12-2-5-14(22(24)25)11-17(12)31(26,27)28-15-6-3-13(4-7-15)10-16-18(23)21(9-8-20)19(29)30-16/h2-7,10-11H,8-9,20H2,1H3/p+1/b16-10-.
What are the key properties of 2-[(5Z)-5-[[4-(2-methyl-5-nitrophenyl)sulfonyloxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylazanium?
2-[(5Z)-5-[[4-(2-methyl-5-nitrophenyl)sulfonyloxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylazanium has a molecular weight of 480.57 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[4-(2-methyl-5-nitrophenyl)sulfonyloxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylazanium is sourced from PubChem (CID 2425451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).