2-(4-bromo-5-isocyanothiophen-2-yl)-5-methyl-1,3-thiazole

C9H5BrN2S2 — CID 140744356

IUPAC2-(4-bromo-5-isocyanothiophen-2-yl)-5-methyl-1,3-thiazole
SMILES[C-]#[N+]c1sc(-c2ncc(C)s2)cc1Br
InChIInChI=1S/C9H5BrN2S2/c1-5-4-12-9(13-5)7-3-6(10)8(11-2)14-7/h3-4H,1H3
InChIKeyRYUDUPIAEMMEIJ-UHFFFAOYSA-N
MW285.19 g/mol
LogP4.49
Rot. Bonds1

About 2-(4-bromo-5-isocyanothiophen-2-yl)-5-methyl-1,3-thiazole

2-(4-bromo-5-isocyanothiophen-2-yl)-5-methyl-1,3-thiazole (PubChem CID 140744356) has the molecular formula C9H5BrN2S2 and a molecular weight of 285.19 g/mol. Its IUPAC name is 2-(4-bromo-5-isocyanothiophen-2-yl)-5-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-(4-bromo-5-isocyanothiophen-2-yl)-5-methyl-1,3-thiazole
PubChem CID140744356
Molecular FormulaC9H5BrN2S2
Molecular Weight285.19 g/mol
Exact Mass283.91
IUPAC Name2-(4-bromo-5-isocyanothiophen-2-yl)-5-methyl-1,3-thiazole
SMILES[C-]#[N+]c1sc(-c2ncc(C)s2)cc1Br
InChIInChI=1S/C9H5BrN2S2/c1-5-4-12-9(13-5)7-3-6(10)8(11-2)14-7/h3-4H,1H3
InChIKeyRYUDUPIAEMMEIJ-UHFFFAOYSA-N
XLogP4.49
TPSA17.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.19
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-bromo-5-isocyanothiophen-2-yl)-5-methyl-1,3-thiazole?
The IUPAC name of 2-(4-bromo-5-isocyanothiophen-2-yl)-5-methyl-1,3-thiazole (CID 140744356) is 2-(4-bromo-5-isocyanothiophen-2-yl)-5-methyl-1,3-thiazole.
What is the SMILES notation for 2-(4-bromo-5-isocyanothiophen-2-yl)-5-methyl-1,3-thiazole?
The canonical SMILES for 2-(4-bromo-5-isocyanothiophen-2-yl)-5-methyl-1,3-thiazole is [C-]#[N+]c1sc(-c2ncc(C)s2)cc1Br.
What is the InChIKey of 2-(4-bromo-5-isocyanothiophen-2-yl)-5-methyl-1,3-thiazole?
The InChIKey is RYUDUPIAEMMEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN2S2/c1-5-4-12-9(13-5)7-3-6(10)8(11-2)14-7/h3-4H,1H3.
What are the key properties of 2-(4-bromo-5-isocyanothiophen-2-yl)-5-methyl-1,3-thiazole?
2-(4-bromo-5-isocyanothiophen-2-yl)-5-methyl-1,3-thiazole has a molecular weight of 285.19 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-isocyanothiophen-2-yl)-5-methyl-1,3-thiazole is sourced from PubChem (CID 140744356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).