5-[isocyanato(phenyl)methyl]-4-methyl-1,3-thiazole

C12H10N2OS — CID 88888857

IUPAC5-[isocyanato(phenyl)methyl]-4-methyl-1,3-thiazole
SMILESCc1ncsc1C(N=C=O)c1ccccc1
InChIInChI=1S/C12H10N2OS/c1-9-12(16-8-14-9)11(13-7-15)10-5-3-2-4-6-10/h2-6,8,11H,1H3
InChIKeyLIGGJKBSKISWOC-UHFFFAOYSA-N
MW230.29 g/mol
LogP2.88
Rot. Bonds3

About 5-[isocyanato(phenyl)methyl]-4-methyl-1,3-thiazole

5-[isocyanato(phenyl)methyl]-4-methyl-1,3-thiazole (PubChem CID 88888857) has the molecular formula C12H10N2OS and a molecular weight of 230.29 g/mol. Its IUPAC name is 5-[isocyanato(phenyl)methyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[isocyanato(phenyl)methyl]-4-methyl-1,3-thiazole
PubChem CID88888857
Molecular FormulaC12H10N2OS
Molecular Weight230.29 g/mol
Exact Mass230.05
IUPAC Name5-[isocyanato(phenyl)methyl]-4-methyl-1,3-thiazole
SMILESCc1ncsc1C(N=C=O)c1ccccc1
InChIInChI=1S/C12H10N2OS/c1-9-12(16-8-14-9)11(13-7-15)10-5-3-2-4-6-10/h2-6,8,11H,1H3
InChIKeyLIGGJKBSKISWOC-UHFFFAOYSA-N
XLogP2.88
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[isocyanato(phenyl)methyl]-4-methyl-1,3-thiazole?
The IUPAC name of 5-[isocyanato(phenyl)methyl]-4-methyl-1,3-thiazole (CID 88888857) is 5-[isocyanato(phenyl)methyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 5-[isocyanato(phenyl)methyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 5-[isocyanato(phenyl)methyl]-4-methyl-1,3-thiazole is Cc1ncsc1C(N=C=O)c1ccccc1.
What is the InChIKey of 5-[isocyanato(phenyl)methyl]-4-methyl-1,3-thiazole?
The InChIKey is LIGGJKBSKISWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2OS/c1-9-12(16-8-14-9)11(13-7-15)10-5-3-2-4-6-10/h2-6,8,11H,1H3.
What are the key properties of 5-[isocyanato(phenyl)methyl]-4-methyl-1,3-thiazole?
5-[isocyanato(phenyl)methyl]-4-methyl-1,3-thiazole has a molecular weight of 230.29 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[isocyanato(phenyl)methyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 88888857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).