N-[2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-N-prop-2-enylacetamide

C11H12N4O3S2 — CID 90675467

IUPACN-[2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-N-prop-2-enylacetamide
SMILESC=CCN(C(C)=O)C1=NNC(c2ccc([N+](=O)[O-])s2)S1
InChIInChI=1S/C11H12N4O3S2/c1-3-6-14(7(2)16)11-13-12-10(20-11)8-4-5-9(19-8)15(17)18/h3-5,10,12H,1,6H2,2H3
InChIKeyRGLBFUOWQWOEDK-UHFFFAOYSA-N
MW312.38 g/mol
LogP2.30
Rot. Bonds4

About N-[2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-N-prop-2-enylacetamide

N-[2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-N-prop-2-enylacetamide (PubChem CID 90675467) has the molecular formula C11H12N4O3S2 and a molecular weight of 312.38 g/mol. Its IUPAC name is N-[2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound NameN-[2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-N-prop-2-enylacetamide
PubChem CID90675467
Molecular FormulaC11H12N4O3S2
Molecular Weight312.38 g/mol
Exact Mass312.04
IUPAC NameN-[2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-N-prop-2-enylacetamide
SMILESC=CCN(C(C)=O)C1=NNC(c2ccc([N+](=O)[O-])s2)S1
InChIInChI=1S/C11H12N4O3S2/c1-3-6-14(7(2)16)11-13-12-10(20-11)8-4-5-9(19-8)15(17)18/h3-5,10,12H,1,6H2,2H3
InChIKeyRGLBFUOWQWOEDK-UHFFFAOYSA-N
XLogP2.30
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 N-[2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-N-prop-2-enylacetamide?
The IUPAC name of N-[2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-N-prop-2-enylacetamide (CID 90675467) is N-[2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for N-[2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-N-prop-2-enylacetamide?
The canonical SMILES for N-[2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-N-prop-2-enylacetamide is C=CCN(C(C)=O)C1=NNC(c2ccc([N+](=O)[O-])s2)S1.
What is the InChIKey of N-[2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-N-prop-2-enylacetamide?
The InChIKey is RGLBFUOWQWOEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S2/c1-3-6-14(7(2)16)11-13-12-10(20-11)8-4-5-9(19-8)15(17)18/h3-5,10,12H,1,6H2,2H3.
What are the key properties of N-[2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-N-prop-2-enylacetamide?
N-[2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-N-prop-2-enylacetamide has a molecular weight of 312.38 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 90675467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).