2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(5Z)-2-(2,4-dinitrophenyl)-5-[(2,4-dinitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide

C25H15N7O10S3 — CID 11433831

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(5Z)-2-(2,4-dinitrophenyl)-5-[(2,4-dinitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide
SMILESO=C(CSc1nc2ccccc2s1)NN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])SC1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C25H15N7O10S3/c33-22(12-43-25-26-17-3-1-2-4-20(17)45-25)27-28-23(34)21(9-13-5-6-14(29(35)36)10-18(13)31(39)40)44-24(28)16-8-7-15(30(37)38)11-19(16)32(41)42/h1-11,24H,12H2,(H,27,33)/b21-9-
InChIKeyNQJDURWGFRCIEB-NKVSQWTQSA-N
MW669.63 g/mol
LogP5.37
Rot. Bonds10

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(5Z)-2-(2,4-dinitrophenyl)-5-[(2,4-dinitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(5Z)-2-(2,4-dinitrophenyl)-5-[(2,4-dinitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 11433831) has the molecular formula C25H15N7O10S3 and a molecular weight of 669.63 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(5Z)-2-(2,4-dinitrophenyl)-5-[(2,4-dinitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(5Z)-2-(2,4-dinitrophenyl)-5-[(2,4-dinitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID11433831
Molecular FormulaC25H15N7O10S3
Molecular Weight669.63 g/mol
Exact Mass669.00
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(5Z)-2-(2,4-dinitrophenyl)-5-[(2,4-dinitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide
SMILESO=C(CSc1nc2ccccc2s1)NN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])SC1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C25H15N7O10S3/c33-22(12-43-25-26-17-3-1-2-4-20(17)45-25)27-28-23(34)21(9-13-5-6-14(29(35)36)10-18(13)31(39)40)44-24(28)16-8-7-15(30(37)38)11-19(16)32(41)42/h1-11,24H,12H2,(H,27,33)/b21-9-
InChIKeyNQJDURWGFRCIEB-NKVSQWTQSA-N
XLogP5.37
TPSA234.86 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500669.63
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(5Z)-2-(2,4-dinitrophenyl)-5-[(2,4-dinitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(5Z)-2-(2,4-dinitrophenyl)-5-[(2,4-dinitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide (CID 11433831) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(5Z)-2-(2,4-dinitrophenyl)-5-[(2,4-dinitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(5Z)-2-(2,4-dinitrophenyl)-5-[(2,4-dinitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(5Z)-2-(2,4-dinitrophenyl)-5-[(2,4-dinitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide is O=C(CSc1nc2ccccc2s1)NN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])SC1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(5Z)-2-(2,4-dinitrophenyl)-5-[(2,4-dinitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is NQJDURWGFRCIEB-NKVSQWTQSA-N. The full InChI is InChI=1S/C25H15N7O10S3/c33-22(12-43-25-26-17-3-1-2-4-20(17)45-25)27-28-23(34)21(9-13-5-6-14(29(35)36)10-18(13)31(39)40)44-24(28)16-8-7-15(30(37)38)11-19(16)32(41)42/h1-11,24H,12H2,(H,27,33)/b21-9-.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(5Z)-2-(2,4-dinitrophenyl)-5-[(2,4-dinitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(5Z)-2-(2,4-dinitrophenyl)-5-[(2,4-dinitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 669.63 g/mol, XLogP of 5.37, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(5Z)-2-(2,4-dinitrophenyl)-5-[(2,4-dinitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 11433831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).