1-N,3-N-bis[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide

C26H16N6O6S2 — CID 3602567

IUPAC1-N,3-N-bis[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide
SMILESO=C(Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1cccc(C(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c1
InChIInChI=1S/C26H16N6O6S2/c33-23(29-25-27-21(13-39-25)15-4-8-19(9-5-15)31(35)36)17-2-1-3-18(12-17)24(34)30-26-28-22(14-40-26)16-6-10-20(11-7-16)32(37)38/h1-14H,(H,27,29,33)(H,28,30,34)
InChIKeyOXEYGKXNHWZSRY-UHFFFAOYSA-N
MW572.58 g/mol
LogP6.25
Rot. Bonds8

About 1-N,3-N-bis[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide

1-N,3-N-bis[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide (PubChem CID 3602567) has the molecular formula C26H16N6O6S2 and a molecular weight of 572.58 g/mol. Its IUPAC name is 1-N,3-N-bis[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide
PubChem CID3602567
Molecular FormulaC26H16N6O6S2
Molecular Weight572.58 g/mol
Exact Mass572.06
IUPAC Name1-N,3-N-bis[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide
SMILESO=C(Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1cccc(C(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c1
InChIInChI=1S/C26H16N6O6S2/c33-23(29-25-27-21(13-39-25)15-4-8-19(9-5-15)31(35)36)17-2-1-3-18(12-17)24(34)30-26-28-22(14-40-26)16-6-10-20(11-7-16)32(37)38/h1-14H,(H,27,29,33)(H,28,30,34)
InChIKeyOXEYGKXNHWZSRY-UHFFFAOYSA-N
XLogP6.25
TPSA170.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.58
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 19176230
3-nitro-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 4133281
N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-pentoxybenzamide
CID 4646219
methyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate
CID 4169959
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 1194542
4-nitro-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide
CID 3324049
3-nitro-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 4158043
1-N,3-N-bis[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide
CID 3495731
N-[4-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]-4-nitrobenzamide
CID 3954610
2,2,2-trifluoro-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 5130084
4-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 19181134
1-(3-chlorophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]urea
CID 4078223

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide (CID 3602567) is 1-N,3-N-bis[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide is O=C(Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1cccc(C(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c1.
What is the InChIKey of 1-N,3-N-bis[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide?
The InChIKey is OXEYGKXNHWZSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N6O6S2/c33-23(29-25-27-21(13-39-25)15-4-8-19(9-5-15)31(35)36)17-2-1-3-18(12-17)24(34)30-26-28-22(14-40-26)16-6-10-20(11-7-16)32(37)38/h1-14H,(H,27,29,33)(H,28,30,34).
What are the key properties of 1-N,3-N-bis[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide?
1-N,3-N-bis[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide has a molecular weight of 572.58 g/mol, XLogP of 6.25, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 3602567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).