2-[(2,4-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole

C15H10N4O4S2 — CID 127045767

IUPAC2-[(2,4-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole
SMILESO=[N+]([O-])c1ccc(CSc2nnc(-c3ccccc3)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10N4O4S2/c20-18(21)12-7-6-11(13(8-12)19(22)23)9-24-15-17-16-14(25-15)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyXONAMVKAYMLCFT-UHFFFAOYSA-N
MW374.40 g/mol
LogP4.31
Rot. Bonds6

About 2-[(2,4-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole

2-[(2,4-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole (PubChem CID 127045767) has the molecular formula C15H10N4O4S2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-[(2,4-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(2,4-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole
PubChem CID127045767
Molecular FormulaC15H10N4O4S2
Molecular Weight374.40 g/mol
Exact Mass374.01
IUPAC Name2-[(2,4-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole
SMILESO=[N+]([O-])c1ccc(CSc2nnc(-c3ccccc3)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10N4O4S2/c20-18(21)12-7-6-11(13(8-12)19(22)23)9-24-15-17-16-14(25-15)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyXONAMVKAYMLCFT-UHFFFAOYSA-N
XLogP4.31
TPSA112.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 54.31
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-[(2-chlorophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole
CID 19205052
1-(methylsulfanylmethyl)-2,4-dinitrobenzene
CID 20768719
2-[(3,5-dinitrophenyl)methyl]-5-[(2,4-dinitrophenyl)methylsulfanyl]tetrazole
CID 122191533
2-[[4-(3-chlorophenyl)phenyl]methylsulfanyl]-5-phenyl-1,3,4-thiadiazole
CID 175031575
5-[(2,4-dinitrophenyl)methylsulfanyl]-1-(3-nitrophenyl)tetrazole
CID 90683121
methyl 7-(3-nitrophenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135805843
2-(3-nitrophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 9344233
2-bromo-4-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline
CID 133379838
2-nitro-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 40832358
ethyl 7-(4-nitrophenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135805971
2-[5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]isoindole-1,3-dione
CID 4264719
2-(2,4-dinitrophenyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole
CID 140985458

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole?
The IUPAC name of 2-[(2,4-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole (CID 127045767) is 2-[(2,4-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(2,4-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(2,4-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole is O=[N+]([O-])c1ccc(CSc2nnc(-c3ccccc3)s2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(2,4-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole?
The InChIKey is XONAMVKAYMLCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O4S2/c20-18(21)12-7-6-11(13(8-12)19(22)23)9-24-15-17-16-14(25-15)10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of 2-[(2,4-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole?
2-[(2,4-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole has a molecular weight of 374.40 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole is sourced from PubChem (CID 127045767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).