(NE)-N-[5-acetyl-3-(2-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]nitrous amide

C10H7N5O4S — CID 6146866

IUPAC(NE)-N-[5-acetyl-3-(2-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]nitrous amide
SMILESCC(=O)c1nn(-c2ccccc2[N+](=O)[O-])/c(=N\N=O)s1
InChIInChI=1S/C10H7N5O4S/c1-6(16)9-12-14(10(20-9)11-13-17)7-4-2-3-5-8(7)15(18)19/h2-5H,1H3/b11-10+
InChIKeySAWGQTUYGFQJTM-ZHACJKMWSA-N
MW293.26 g/mol
LogP1.63
Rot. Bonds4

About (NE)-N-[5-acetyl-3-(2-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]nitrous amide

(NE)-N-[5-acetyl-3-(2-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]nitrous amide (PubChem CID 6146866) has the molecular formula C10H7N5O4S and a molecular weight of 293.26 g/mol. Its IUPAC name is (NE)-N-[5-acetyl-3-(2-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]nitrous amide.

Molecular Properties

Compound Name(NE)-N-[5-acetyl-3-(2-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]nitrous amide
PubChem CID6146866
Molecular FormulaC10H7N5O4S
Molecular Weight293.26 g/mol
Exact Mass293.02
IUPAC Name(NE)-N-[5-acetyl-3-(2-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]nitrous amide
SMILESCC(=O)c1nn(-c2ccccc2[N+](=O)[O-])/c(=N\N=O)s1
InChIInChI=1S/C10H7N5O4S/c1-6(16)9-12-14(10(20-9)11-13-17)7-4-2-3-5-8(7)15(18)19/h2-5H,1H3/b11-10+
InChIKeySAWGQTUYGFQJTM-ZHACJKMWSA-N
XLogP1.63
TPSA119.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 (NE)-N-[5-acetyl-3-(2-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]nitrous amide?
The IUPAC name of (NE)-N-[5-acetyl-3-(2-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]nitrous amide (CID 6146866) is (NE)-N-[5-acetyl-3-(2-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]nitrous amide.
What is the SMILES notation for (NE)-N-[5-acetyl-3-(2-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]nitrous amide?
The canonical SMILES for (NE)-N-[5-acetyl-3-(2-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]nitrous amide is CC(=O)c1nn(-c2ccccc2[N+](=O)[O-])/c(=N\N=O)s1.
What is the InChIKey of (NE)-N-[5-acetyl-3-(2-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]nitrous amide?
The InChIKey is SAWGQTUYGFQJTM-ZHACJKMWSA-N. The full InChI is InChI=1S/C10H7N5O4S/c1-6(16)9-12-14(10(20-9)11-13-17)7-4-2-3-5-8(7)15(18)19/h2-5H,1H3/b11-10+.
What are the key properties of (NE)-N-[5-acetyl-3-(2-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]nitrous amide?
(NE)-N-[5-acetyl-3-(2-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]nitrous amide has a molecular weight of 293.26 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[5-acetyl-3-(2-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]nitrous amide is sourced from PubChem (CID 6146866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).