(5Z)-5-(1-methyl-5-nitro-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C12H7N3O4S2 — CID 6278625

IUPAC(5Z)-5-(1-methyl-5-nitro-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C2\SC(=S)NC2=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H7N3O4S2/c1-14-7-3-2-5(15(18)19)4-6(7)8(11(14)17)9-10(16)13-12(20)21-9/h2-4H,1H3,(H,13,16,20)/b9-8-
InChIKeyUUTUFGZJGWSQCB-HJWRWDBZSA-N
MW321.34 g/mol
LogP1.43
Rot. Bonds1

About (5Z)-5-(1-methyl-5-nitro-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-(1-methyl-5-nitro-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6278625) has the molecular formula C12H7N3O4S2 and a molecular weight of 321.34 g/mol. Its IUPAC name is (5Z)-5-(1-methyl-5-nitro-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(1-methyl-5-nitro-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6278625
Molecular FormulaC12H7N3O4S2
Molecular Weight321.34 g/mol
Exact Mass320.99
IUPAC Name(5Z)-5-(1-methyl-5-nitro-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C2\SC(=S)NC2=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H7N3O4S2/c1-14-7-3-2-5(15(18)19)4-6(7)8(11(14)17)9-10(16)13-12(20)21-9/h2-4H,1H3,(H,13,16,20)/b9-8-
InChIKeyUUTUFGZJGWSQCB-HJWRWDBZSA-N
XLogP1.43
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-methyl-3-nitrobenzo[b][1,4]benzothiazepin-6-one
CID 23658673
2,3,3-trimethyl-6-nitroisoindol-1-one
CID 58289918
(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-sulfanylidene-1,3-thiazolidin-2-one
CID 71606294
[9,11,11-trimethyl-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl] 3-(3-nitrophenyl)prop-2-enoate
CID 3692641
(5Z)-2-(4-chlorophenyl)imino-5-(1,5-dimethyl-2-oxoindol-3-ylidene)-1,3-thiazolidin-4-one
CID 135475206
(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1379743
(5Z)-5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377409
(5E)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1241126
5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1205554
(5E)-5-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1354293
5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 19370940
2-(3-hydroxybutyl)-5-nitroisoindole-1,3-dione
CID 19593559

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(1-methyl-5-nitro-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(1-methyl-5-nitro-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6278625) is (5Z)-5-(1-methyl-5-nitro-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(1-methyl-5-nitro-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(1-methyl-5-nitro-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is CN1C(=O)/C(=C2\SC(=S)NC2=O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of (5Z)-5-(1-methyl-5-nitro-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is UUTUFGZJGWSQCB-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H7N3O4S2/c1-14-7-3-2-5(15(18)19)4-6(7)8(11(14)17)9-10(16)13-12(20)21-9/h2-4H,1H3,(H,13,16,20)/b9-8-.
What are the key properties of (5Z)-5-(1-methyl-5-nitro-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-(1-methyl-5-nitro-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 321.34 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1-methyl-5-nitro-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6278625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).