2-cyclopropyl-5-(4-isocyanophenyl)-1,3-thiazole

C13H10N2S — CID 153456451

IUPAC2-cyclopropyl-5-(4-isocyanophenyl)-1,3-thiazole
SMILES[C-]#[N+]c1ccc(-c2cnc(C3CC3)s2)cc1
InChIInChI=1S/C13H10N2S/c1-14-11-6-4-9(5-7-11)12-8-15-13(16-12)10-2-3-10/h4-8,10H,2-3H2
InChIKeyZVCSAVMZSLVTEN-UHFFFAOYSA-N
MW226.30 g/mol
LogP4.24
Rot. Bonds2

About 2-cyclopropyl-5-(4-isocyanophenyl)-1,3-thiazole

2-cyclopropyl-5-(4-isocyanophenyl)-1,3-thiazole (PubChem CID 153456451) has the molecular formula C13H10N2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-cyclopropyl-5-(4-isocyanophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-cyclopropyl-5-(4-isocyanophenyl)-1,3-thiazole
PubChem CID153456451
Molecular FormulaC13H10N2S
Molecular Weight226.30 g/mol
Exact Mass226.06
IUPAC Name2-cyclopropyl-5-(4-isocyanophenyl)-1,3-thiazole
SMILES[C-]#[N+]c1ccc(-c2cnc(C3CC3)s2)cc1
InChIInChI=1S/C13H10N2S/c1-14-11-6-4-9(5-7-11)12-8-15-13(16-12)10-2-3-10/h4-8,10H,2-3H2
InChIKeyZVCSAVMZSLVTEN-UHFFFAOYSA-N
XLogP4.24
TPSA17.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-(4-isocyanophenyl)-1,3-thiazole?
The IUPAC name of 2-cyclopropyl-5-(4-isocyanophenyl)-1,3-thiazole (CID 153456451) is 2-cyclopropyl-5-(4-isocyanophenyl)-1,3-thiazole.
What is the SMILES notation for 2-cyclopropyl-5-(4-isocyanophenyl)-1,3-thiazole?
The canonical SMILES for 2-cyclopropyl-5-(4-isocyanophenyl)-1,3-thiazole is [C-]#[N+]c1ccc(-c2cnc(C3CC3)s2)cc1.
What is the InChIKey of 2-cyclopropyl-5-(4-isocyanophenyl)-1,3-thiazole?
The InChIKey is ZVCSAVMZSLVTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2S/c1-14-11-6-4-9(5-7-11)12-8-15-13(16-12)10-2-3-10/h4-8,10H,2-3H2.
What are the key properties of 2-cyclopropyl-5-(4-isocyanophenyl)-1,3-thiazole?
2-cyclopropyl-5-(4-isocyanophenyl)-1,3-thiazole has a molecular weight of 226.30 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-(4-isocyanophenyl)-1,3-thiazole is sourced from PubChem (CID 153456451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).