(5Z)-3-[(4-methoxyphenyl)methyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H17N3O4S2 — CID 2266856

IUPAC(5Z)-3-[(4-methoxyphenyl)methyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(CN2C(=O)/C(=C/c3cccn3-c3cccc([N+](=O)[O-])c3)SC2=S)cc1
InChIInChI=1S/C22H17N3O4S2/c1-29-19-9-7-15(8-10-19)14-24-21(26)20(31-22(24)30)13-17-6-3-11-23(17)16-4-2-5-18(12-16)25(27)28/h2-13H,14H2,1H3/b20-13-
InChIKeyZDAKKEDJWVSMNK-MOSHPQCFSA-N
MW451.53 g/mol
LogP4.80
Rot. Bonds6

About (5Z)-3-[(4-methoxyphenyl)methyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-[(4-methoxyphenyl)methyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2266856) has the molecular formula C22H17N3O4S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is (5Z)-3-[(4-methoxyphenyl)methyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-[(4-methoxyphenyl)methyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2266856
Molecular FormulaC22H17N3O4S2
Molecular Weight451.53 g/mol
Exact Mass451.07
IUPAC Name(5Z)-3-[(4-methoxyphenyl)methyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(CN2C(=O)/C(=C/c3cccn3-c3cccc([N+](=O)[O-])c3)SC2=S)cc1
InChIInChI=1S/C22H17N3O4S2/c1-29-19-9-7-15(8-10-19)14-24-21(26)20(31-22(24)30)13-17-6-3-11-23(17)16-4-2-5-18(12-16)25(27)28/h2-13H,14H2,1H3/b20-13-
InChIKeyZDAKKEDJWVSMNK-MOSHPQCFSA-N
XLogP4.80
TPSA77.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1334695
(5Z)-3-[(4-nitrophenyl)methyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6292574
N-(4-methoxyphenyl)-2-[(5Z)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126180495
(5E)-3-(2-methoxyethyl)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126137806
(5Z)-3-[(2-chlorophenyl)methyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6511124
5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2912238
3-[(4-methylphenyl)methyl]-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2926271
1-(4-methoxyphenyl)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1359612
methyl 4-[(5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 142748614
(5Z)-3-[2-(4-methylphenyl)-2-oxoethyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2266791
N-(2-chlorophenyl)-2-[(5E)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126237774
N-(3-methylphenyl)-2-[(5Z)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126164376

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(4-methoxyphenyl)methyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-[(4-methoxyphenyl)methyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2266856) is (5Z)-3-[(4-methoxyphenyl)methyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-[(4-methoxyphenyl)methyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-[(4-methoxyphenyl)methyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(CN2C(=O)/C(=C/c3cccn3-c3cccc([N+](=O)[O-])c3)SC2=S)cc1.
What is the InChIKey of (5Z)-3-[(4-methoxyphenyl)methyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ZDAKKEDJWVSMNK-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H17N3O4S2/c1-29-19-9-7-15(8-10-19)14-24-21(26)20(31-22(24)30)13-17-6-3-11-23(17)16-4-2-5-18(12-16)25(27)28/h2-13H,14H2,1H3/b20-13-.
What are the key properties of (5Z)-3-[(4-methoxyphenyl)methyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-[(4-methoxyphenyl)methyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 451.53 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(4-methoxyphenyl)methyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2266856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).