2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole-4-carbohydrazide

C13H13N3OS3 — CID 2744372

IUPAC2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole-4-carbohydrazide
SMILESNNC(=O)c1csc(-c2ccc(C3SCCS3)cc2)n1
InChIInChI=1S/C13H13N3OS3/c14-16-11(17)10-7-20-12(15-10)8-1-3-9(4-2-8)13-18-5-6-19-13/h1-4,7,13H,5-6,14H2,(H,16,17)
InChIKeyPLOAVRYKWGGMKH-UHFFFAOYSA-N
MW323.47 g/mol
LogP2.89
Rot. Bonds3

About 2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole-4-carbohydrazide

2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole-4-carbohydrazide (PubChem CID 2744372) has the molecular formula C13H13N3OS3 and a molecular weight of 323.47 g/mol. Its IUPAC name is 2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole-4-carbohydrazide.

Molecular Properties

Compound Name2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole-4-carbohydrazide
PubChem CID2744372
Molecular FormulaC13H13N3OS3
Molecular Weight323.47 g/mol
Exact Mass323.02
IUPAC Name2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole-4-carbohydrazide
SMILESNNC(=O)c1csc(-c2ccc(C3SCCS3)cc2)n1
InChIInChI=1S/C13H13N3OS3/c14-16-11(17)10-7-20-12(15-10)8-1-3-9(4-2-8)13-18-5-6-19-13/h1-4,7,13H,5-6,14H2,(H,16,17)
InChIKeyPLOAVRYKWGGMKH-UHFFFAOYSA-N
XLogP2.89
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole-4-carbohydrazide?
The IUPAC name of 2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole-4-carbohydrazide (CID 2744372) is 2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole-4-carbohydrazide.
What is the SMILES notation for 2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole-4-carbohydrazide?
The canonical SMILES for 2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole-4-carbohydrazide is NNC(=O)c1csc(-c2ccc(C3SCCS3)cc2)n1.
What is the InChIKey of 2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole-4-carbohydrazide?
The InChIKey is PLOAVRYKWGGMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS3/c14-16-11(17)10-7-20-12(15-10)8-1-3-9(4-2-8)13-18-5-6-19-13/h1-4,7,13H,5-6,14H2,(H,16,17).
What are the key properties of 2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole-4-carbohydrazide?
2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole-4-carbohydrazide has a molecular weight of 323.47 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole-4-carbohydrazide is sourced from PubChem (CID 2744372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).