2-(4-tert-butylphenyl)-5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazole

C18H16ClN3O2S — CID 134121605

IUPAC2-(4-tert-butylphenyl)-5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazole
SMILESCC(C)(C)c1ccc(-c2nnc(-c3cc([N+](=O)[O-])ccc3Cl)s2)cc1
InChIInChI=1S/C18H16ClN3O2S/c1-18(2,3)12-6-4-11(5-7-12)16-20-21-17(25-16)14-10-13(22(23)24)8-9-15(14)19/h4-10H,1-3H3
InChIKeyUHGTXZMYDMMHOB-UHFFFAOYSA-N
MW373.87 g/mol
LogP5.73
Rot. Bonds3

About 2-(4-tert-butylphenyl)-5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazole

2-(4-tert-butylphenyl)-5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazole (PubChem CID 134121605) has the molecular formula C18H16ClN3O2S and a molecular weight of 373.87 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazole
PubChem CID134121605
Molecular FormulaC18H16ClN3O2S
Molecular Weight373.87 g/mol
Exact Mass373.07
IUPAC Name2-(4-tert-butylphenyl)-5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazole
SMILESCC(C)(C)c1ccc(-c2nnc(-c3cc([N+](=O)[O-])ccc3Cl)s2)cc1
InChIInChI=1S/C18H16ClN3O2S/c1-18(2,3)12-6-4-11(5-7-12)16-20-21-17(25-16)14-10-13(22(23)24)8-9-15(14)19/h4-10H,1-3H3
InChIKeyUHGTXZMYDMMHOB-UHFFFAOYSA-N
XLogP5.73
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.87
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2,4,6-trichloro-N-[5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide;N-[4-[5-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide
CID 157134911
2-(2-chloro-5-nitrophenyl)-5-(trifluoromethyl)-1,3-benzothiazole
CID 70039992
N-[5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-propylbenzenesulfonamide
CID 11235986
1-chloro-2-(4-methylphenyl)-4-nitrobenzene;formamide
CID 144972005
2-[(4-tert-butylphenyl)methyl]-5-nitroisoindole-1,3-dione
CID 16796676
2-(2-chloro-5-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 19965126
1-(4-tert-butylphenyl)-3-nitrobenzene
CID 67097835
2-iodo-5-(2-methyl-5-nitrophenyl)-1,3,4-thiadiazole
CID 63383926
N-(3,4-dichlorophenyl)-5-(3,5-dinitrophenyl)-1,3,4-thiadiazol-2-amine
CID 59994249
1,3,5-trichloro-2-(2-chloro-5-nitrophenyl)benzene
CID 134630362
6-(4-bromophenyl)-2-(2-chloro-5-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 71505007
4-tert-butyl-2-(4-tert-butylphenyl)-1-chlorobenzene
CID 176593095

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(4-tert-butylphenyl)-5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazole (CID 134121605) is 2-(4-tert-butylphenyl)-5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazole is CC(C)(C)c1ccc(-c2nnc(-c3cc([N+](=O)[O-])ccc3Cl)s2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazole?
The InChIKey is UHGTXZMYDMMHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2S/c1-18(2,3)12-6-4-11(5-7-12)16-20-21-17(25-16)14-10-13(22(23)24)8-9-15(14)19/h4-10H,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazole?
2-(4-tert-butylphenyl)-5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazole has a molecular weight of 373.87 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazole is sourced from PubChem (CID 134121605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).