1-[4-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanyl-3H-thiadiazol-5-yl]sulfanyl]phenyl]pyrrole-2,5-dione

C22H14N4O4S3 — CID 19796142

IUPAC1-[4-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanyl-3H-thiadiazol-5-yl]sulfanyl]phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc(SC2=CNN(Sc3ccc(N4C(=O)C=CC4=O)cc3)S2)cc1
InChIInChI=1S/C22H14N4O4S3/c27-18-9-10-19(28)24(18)14-1-5-16(6-2-14)31-22-13-23-26(33-22)32-17-7-3-15(4-8-17)25-20(29)11-12-21(25)30/h1-13,23H
InChIKeyZNISEWSMVWBIKT-UHFFFAOYSA-N
MW494.58 g/mol
LogP3.61
Rot. Bonds6

About 1-[4-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanyl-3H-thiadiazol-5-yl]sulfanyl]phenyl]pyrrole-2,5-dione

1-[4-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanyl-3H-thiadiazol-5-yl]sulfanyl]phenyl]pyrrole-2,5-dione (PubChem CID 19796142) has the molecular formula C22H14N4O4S3 and a molecular weight of 494.58 g/mol. Its IUPAC name is 1-[4-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanyl-3H-thiadiazol-5-yl]sulfanyl]phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanyl-3H-thiadiazol-5-yl]sulfanyl]phenyl]pyrrole-2,5-dione
PubChem CID19796142
Molecular FormulaC22H14N4O4S3
Molecular Weight494.58 g/mol
Exact Mass494.02
IUPAC Name1-[4-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanyl-3H-thiadiazol-5-yl]sulfanyl]phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc(SC2=CNN(Sc3ccc(N4C(=O)C=CC4=O)cc3)S2)cc1
InChIInChI=1S/C22H14N4O4S3/c27-18-9-10-19(28)24(18)14-1-5-16(6-2-14)31-22-13-23-26(33-22)32-17-7-3-15(4-8-17)25-20(29)11-12-21(25)30/h1-13,23H
InChIKeyZNISEWSMVWBIKT-UHFFFAOYSA-N
XLogP3.61
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-{[4-(2,5-Dioxopyrrol-1-YL)phenyl]sulfanyl}phenyl)pyrrole-2,5-dione
CID 1099672
1-[4-[[5-[4-(2,5-Dioxopyrrol-1-yl)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]phenyl]pyrrole-2,5-dione
CID 14549821
1-[4-[[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanyl-2H-thiadiazol-5-yl]sulfanyl]phenyl]pyrrole-2,5-dione
CID 19796143
1-[4-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanyl-5H-thiadiazol-5-yl]sulfanyl]phenyl]pyrrole-2,5-dione
CID 54148345
5,11-Bis(4-aminosulfanylphenyl)-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-4,6,10,12-tetrone
CID 89903780

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanyl-3H-thiadiazol-5-yl]sulfanyl]phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanyl-3H-thiadiazol-5-yl]sulfanyl]phenyl]pyrrole-2,5-dione (CID 19796142) is 1-[4-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanyl-3H-thiadiazol-5-yl]sulfanyl]phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanyl-3H-thiadiazol-5-yl]sulfanyl]phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanyl-3H-thiadiazol-5-yl]sulfanyl]phenyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1c1ccc(SC2=CNN(Sc3ccc(N4C(=O)C=CC4=O)cc3)S2)cc1.
What is the InChIKey of 1-[4-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanyl-3H-thiadiazol-5-yl]sulfanyl]phenyl]pyrrole-2,5-dione?
The InChIKey is ZNISEWSMVWBIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4O4S3/c27-18-9-10-19(28)24(18)14-1-5-16(6-2-14)31-22-13-23-26(33-22)32-17-7-3-15(4-8-17)25-20(29)11-12-21(25)30/h1-13,23H.
What are the key properties of 1-[4-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanyl-3H-thiadiazol-5-yl]sulfanyl]phenyl]pyrrole-2,5-dione?
1-[4-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanyl-3H-thiadiazol-5-yl]sulfanyl]phenyl]pyrrole-2,5-dione has a molecular weight of 494.58 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanyl-3H-thiadiazol-5-yl]sulfanyl]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 19796142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).