1-(3,4-dichlorophenyl)-3-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea

C22H15Cl2N5O4S2 — CID 126375345

IUPAC1-(3,4-dichlorophenyl)-3-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)NN1C(=O)/C(=C\c2cccn2Cc2ccccc2[N+](=O)[O-])SC1=S
InChIInChI=1S/C22H15Cl2N5O4S2/c23-16-8-7-14(10-17(16)24)25-21(31)26-28-20(30)19(35-22(28)34)11-15-5-3-9-27(15)12-13-4-1-2-6-18(13)29(32)33/h1-11H,12H2,(H2,25,26,31)/b19-11+
InChIKeyAMLKOBXMKOPSLV-YBFXNURJSA-N
MW548.43 g/mol
LogP5.69
Rot. Bonds6

About 1-(3,4-dichlorophenyl)-3-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea

1-(3,4-dichlorophenyl)-3-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea (PubChem CID 126375345) has the molecular formula C22H15Cl2N5O4S2 and a molecular weight of 548.43 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea
PubChem CID126375345
Molecular FormulaC22H15Cl2N5O4S2
Molecular Weight548.43 g/mol
Exact Mass546.99
IUPAC Name1-(3,4-dichlorophenyl)-3-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)NN1C(=O)/C(=C\c2cccn2Cc2ccccc2[N+](=O)[O-])SC1=S
InChIInChI=1S/C22H15Cl2N5O4S2/c23-16-8-7-14(10-17(16)24)25-21(31)26-28-20(30)19(35-22(28)34)11-15-5-3-9-27(15)12-13-4-1-2-6-18(13)29(32)33/h1-11H,12H2,(H2,25,26,31)/b19-11+
InChIKeyAMLKOBXMKOPSLV-YBFXNURJSA-N
XLogP5.69
TPSA109.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.43
LogP ≤ 55.69
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea (CID 126375345) is 1-(3,4-dichlorophenyl)-3-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea is O=C(Nc1ccc(Cl)c(Cl)c1)NN1C(=O)/C(=C\c2cccn2Cc2ccccc2[N+](=O)[O-])SC1=S.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea?
The InChIKey is AMLKOBXMKOPSLV-YBFXNURJSA-N. The full InChI is InChI=1S/C22H15Cl2N5O4S2/c23-16-8-7-14(10-17(16)24)25-21(31)26-28-20(30)19(35-22(28)34)11-15-5-3-9-27(15)12-13-4-1-2-6-18(13)29(32)33/h1-11H,12H2,(H2,25,26,31)/b19-11+.
What are the key properties of 1-(3,4-dichlorophenyl)-3-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea?
1-(3,4-dichlorophenyl)-3-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea has a molecular weight of 548.43 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[(5E)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea is sourced from PubChem (CID 126375345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).