(3S,4S)-2,5-bis(4-nitrophenyl)-3,4-diphenyl-1-sulfanylidene-1,2,5-thiadiazolidine

C26H20N4O4S2 — CID 101438201

IUPAC(3S,4S)-2,5-bis(4-nitrophenyl)-3,4-diphenyl-1-sulfanylidene-1,2,5-thiadiazolidine
SMILESO=[N+]([O-])c1ccc(N2[C@@H](c3ccccc3)[C@H](c3ccccc3)N(c3ccc([N+](=O)[O-])cc3)S2=S)cc1
InChIInChI=1S/C26H20N4O4S2/c31-29(32)23-15-11-21(12-16-23)27-25(19-7-3-1-4-8-19)26(20-9-5-2-6-10-20)28(36(27)35)22-13-17-24(18-14-22)30(33)34/h1-18,25-26H/t25-,26-/m0/s1
InChIKeyJPUISLLKIPBGFL-UIOOFZCWSA-N
MW516.60 g/mol
LogP6.22
Rot. Bonds6

About (3S,4S)-2,5-bis(4-nitrophenyl)-3,4-diphenyl-1-sulfanylidene-1,2,5-thiadiazolidine

(3S,4S)-2,5-bis(4-nitrophenyl)-3,4-diphenyl-1-sulfanylidene-1,2,5-thiadiazolidine (PubChem CID 101438201) has the molecular formula C26H20N4O4S2 and a molecular weight of 516.60 g/mol. Its IUPAC name is (3S,4S)-2,5-bis(4-nitrophenyl)-3,4-diphenyl-1-sulfanylidene-1,2,5-thiadiazolidine.

Molecular Properties

Compound Name(3S,4S)-2,5-bis(4-nitrophenyl)-3,4-diphenyl-1-sulfanylidene-1,2,5-thiadiazolidine
PubChem CID101438201
Molecular FormulaC26H20N4O4S2
Molecular Weight516.60 g/mol
Exact Mass516.09
IUPAC Name(3S,4S)-2,5-bis(4-nitrophenyl)-3,4-diphenyl-1-sulfanylidene-1,2,5-thiadiazolidine
SMILESO=[N+]([O-])c1ccc(N2[C@@H](c3ccccc3)[C@H](c3ccccc3)N(c3ccc([N+](=O)[O-])cc3)S2=S)cc1
InChIInChI=1S/C26H20N4O4S2/c31-29(32)23-15-11-21(12-16-23)27-25(19-7-3-1-4-8-19)26(20-9-5-2-6-10-20)28(36(27)35)22-13-17-24(18-14-22)30(33)34/h1-18,25-26H/t25-,26-/m0/s1
InChIKeyJPUISLLKIPBGFL-UIOOFZCWSA-N
XLogP6.22
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 56.22
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

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methyl (3R)-1-(4-nitrophenyl)-2,3-diphenyl-2,3-dihydropyrrole-5-carboxylate
CID 135067794
azanium nitrobenzene
CID 22989049
azane;nitrobenzene
CID 23197461
benzene;iron;nitrobenzene
CID 174446919
arsane;nitrobenzene
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CID 67916702

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2,5-bis(4-nitrophenyl)-3,4-diphenyl-1-sulfanylidene-1,2,5-thiadiazolidine?
The IUPAC name of (3S,4S)-2,5-bis(4-nitrophenyl)-3,4-diphenyl-1-sulfanylidene-1,2,5-thiadiazolidine (CID 101438201) is (3S,4S)-2,5-bis(4-nitrophenyl)-3,4-diphenyl-1-sulfanylidene-1,2,5-thiadiazolidine.
What is the SMILES notation for (3S,4S)-2,5-bis(4-nitrophenyl)-3,4-diphenyl-1-sulfanylidene-1,2,5-thiadiazolidine?
The canonical SMILES for (3S,4S)-2,5-bis(4-nitrophenyl)-3,4-diphenyl-1-sulfanylidene-1,2,5-thiadiazolidine is O=[N+]([O-])c1ccc(N2[C@@H](c3ccccc3)[C@H](c3ccccc3)N(c3ccc([N+](=O)[O-])cc3)S2=S)cc1.
What is the InChIKey of (3S,4S)-2,5-bis(4-nitrophenyl)-3,4-diphenyl-1-sulfanylidene-1,2,5-thiadiazolidine?
The InChIKey is JPUISLLKIPBGFL-UIOOFZCWSA-N. The full InChI is InChI=1S/C26H20N4O4S2/c31-29(32)23-15-11-21(12-16-23)27-25(19-7-3-1-4-8-19)26(20-9-5-2-6-10-20)28(36(27)35)22-13-17-24(18-14-22)30(33)34/h1-18,25-26H/t25-,26-/m0/s1.
What are the key properties of (3S,4S)-2,5-bis(4-nitrophenyl)-3,4-diphenyl-1-sulfanylidene-1,2,5-thiadiazolidine?
(3S,4S)-2,5-bis(4-nitrophenyl)-3,4-diphenyl-1-sulfanylidene-1,2,5-thiadiazolidine has a molecular weight of 516.60 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2,5-bis(4-nitrophenyl)-3,4-diphenyl-1-sulfanylidene-1,2,5-thiadiazolidine is sourced from PubChem (CID 101438201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).