1-(3-nitrophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)pyrrolidin-2-one

C12H10N4O3S2 — CID 56785019

IUPAC1-(3-nitrophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)pyrrolidin-2-one
SMILESO=C1C(Sc2nncs2)CCN1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H10N4O3S2/c17-11-10(21-12-14-13-7-20-12)4-5-15(11)8-2-1-3-9(6-8)16(18)19/h1-3,6-7,10H,4-5H2
InChIKeyMDDQEOBLWZRIOO-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.34
Rot. Bonds4

About 1-(3-nitrophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)pyrrolidin-2-one

1-(3-nitrophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)pyrrolidin-2-one (PubChem CID 56785019) has the molecular formula C12H10N4O3S2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-nitrophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)pyrrolidin-2-one
PubChem CID56785019
Molecular FormulaC12H10N4O3S2
Molecular Weight322.37 g/mol
Exact Mass322.02
IUPAC Name1-(3-nitrophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)pyrrolidin-2-one
SMILESO=C1C(Sc2nncs2)CCN1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H10N4O3S2/c17-11-10(21-12-14-13-7-20-12)4-5-15(11)8-2-1-3-9(6-8)16(18)19/h1-3,6-7,10H,4-5H2
InChIKeyMDDQEOBLWZRIOO-UHFFFAOYSA-N
XLogP2.34
TPSA89.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)pyrrolidin-2-one?
The IUPAC name of 1-(3-nitrophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)pyrrolidin-2-one (CID 56785019) is 1-(3-nitrophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(3-nitrophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)pyrrolidin-2-one?
The canonical SMILES for 1-(3-nitrophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)pyrrolidin-2-one is O=C1C(Sc2nncs2)CCN1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)pyrrolidin-2-one?
The InChIKey is MDDQEOBLWZRIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3S2/c17-11-10(21-12-14-13-7-20-12)4-5-15(11)8-2-1-3-9(6-8)16(18)19/h1-3,6-7,10H,4-5H2.
What are the key properties of 1-(3-nitrophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)pyrrolidin-2-one?
1-(3-nitrophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)pyrrolidin-2-one has a molecular weight of 322.37 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)pyrrolidin-2-one is sourced from PubChem (CID 56785019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).