2,5-bis(3-nitrophenyl)-[1,3]thiazolo[4,5-d][1,3]thiazole

C16H8N4O4S2 — CID 88596231

IUPAC2,5-bis(3-nitrophenyl)-[1,3]thiazolo[4,5-d][1,3]thiazole
SMILESO=[N+]([O-])c1cccc(-c2nc3nc(-c4cccc([N+](=O)[O-])c4)sc3s2)c1
InChIInChI=1S/C16H8N4O4S2/c21-19(22)11-5-1-3-9(7-11)14-17-13-16(25-14)26-15(18-13)10-4-2-6-12(8-10)20(23)24/h1-8H
InChIKeyXZVMBWPTYJUMBC-UHFFFAOYSA-N
MW384.40 g/mol
LogP4.90
Rot. Bonds4

About 2,5-bis(3-nitrophenyl)-[1,3]thiazolo[4,5-d][1,3]thiazole

2,5-bis(3-nitrophenyl)-[1,3]thiazolo[4,5-d][1,3]thiazole (PubChem CID 88596231) has the molecular formula C16H8N4O4S2 and a molecular weight of 384.40 g/mol. Its IUPAC name is 2,5-bis(3-nitrophenyl)-[1,3]thiazolo[4,5-d][1,3]thiazole.

Molecular Properties

Compound Name2,5-bis(3-nitrophenyl)-[1,3]thiazolo[4,5-d][1,3]thiazole
PubChem CID88596231
Molecular FormulaC16H8N4O4S2
Molecular Weight384.40 g/mol
Exact Mass384.00
IUPAC Name2,5-bis(3-nitrophenyl)-[1,3]thiazolo[4,5-d][1,3]thiazole
SMILESO=[N+]([O-])c1cccc(-c2nc3nc(-c4cccc([N+](=O)[O-])c4)sc3s2)c1
InChIInChI=1S/C16H8N4O4S2/c21-19(22)11-5-1-3-9(7-11)14-17-13-16(25-14)26-15(18-13)10-4-2-6-12(8-10)20(23)24/h1-8H
InChIKeyXZVMBWPTYJUMBC-UHFFFAOYSA-N
XLogP4.90
TPSA112.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
7-methyl-2-(3-nitrophenyl)-[1,3]thiazolo[5,4-d]pyrimidine
CID 23158990
2-(3-nitrophenyl)-4-propyl-1,3-thiazole
CID 113239665
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
5-(3-nitrophenyl)-1,2,4-oxadiazol-3-amine
CID 63692611
4-(3-nitrophenyl)-2-phenyl-1,3-thiazole
CID 847322
ethyl 4-methyl-2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 47061933
2,3-bis(3-nitrophenyl)quinoxaline
CID 71350595
5,5-dimethyl-2-(3-nitrophenyl)-6,7-dihydro-4H-1,3-benzothiazol-7-amine
CID 62089380
2-(3-fluorophenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8964938
2-(3-methylphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 9421686

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(3-nitrophenyl)-[1,3]thiazolo[4,5-d][1,3]thiazole?
The IUPAC name of 2,5-bis(3-nitrophenyl)-[1,3]thiazolo[4,5-d][1,3]thiazole (CID 88596231) is 2,5-bis(3-nitrophenyl)-[1,3]thiazolo[4,5-d][1,3]thiazole.
What is the SMILES notation for 2,5-bis(3-nitrophenyl)-[1,3]thiazolo[4,5-d][1,3]thiazole?
The canonical SMILES for 2,5-bis(3-nitrophenyl)-[1,3]thiazolo[4,5-d][1,3]thiazole is O=[N+]([O-])c1cccc(-c2nc3nc(-c4cccc([N+](=O)[O-])c4)sc3s2)c1.
What is the InChIKey of 2,5-bis(3-nitrophenyl)-[1,3]thiazolo[4,5-d][1,3]thiazole?
The InChIKey is XZVMBWPTYJUMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N4O4S2/c21-19(22)11-5-1-3-9(7-11)14-17-13-16(25-14)26-15(18-13)10-4-2-6-12(8-10)20(23)24/h1-8H.
What are the key properties of 2,5-bis(3-nitrophenyl)-[1,3]thiazolo[4,5-d][1,3]thiazole?
2,5-bis(3-nitrophenyl)-[1,3]thiazolo[4,5-d][1,3]thiazole has a molecular weight of 384.40 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(3-nitrophenyl)-[1,3]thiazolo[4,5-d][1,3]thiazole is sourced from PubChem (CID 88596231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).