methyl (4-phenyl-1,3-thiazol-2-yl)methanesulfonate

C11H11NO3S2 — CID 175209134

IUPACmethyl (4-phenyl-1,3-thiazol-2-yl)methanesulfonate
SMILESCOS(=O)(=O)Cc1nc(-c2ccccc2)cs1
InChIInChI=1S/C11H11NO3S2/c1-15-17(13,14)8-11-12-10(7-16-11)9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyCHQORILPLWEPAE-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.29
Rot. Bonds4

About methyl (4-phenyl-1,3-thiazol-2-yl)methanesulfonate

methyl (4-phenyl-1,3-thiazol-2-yl)methanesulfonate (PubChem CID 175209134) has the molecular formula C11H11NO3S2 and a molecular weight of 269.35 g/mol. Its IUPAC name is methyl (4-phenyl-1,3-thiazol-2-yl)methanesulfonate.

Molecular Properties

Compound Namemethyl (4-phenyl-1,3-thiazol-2-yl)methanesulfonate
PubChem CID175209134
Molecular FormulaC11H11NO3S2
Molecular Weight269.35 g/mol
Exact Mass269.02
IUPAC Namemethyl (4-phenyl-1,3-thiazol-2-yl)methanesulfonate
SMILESCOS(=O)(=O)Cc1nc(-c2ccccc2)cs1
InChIInChI=1S/C11H11NO3S2/c1-15-17(13,14)8-11-12-10(7-16-11)9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyCHQORILPLWEPAE-UHFFFAOYSA-N
XLogP2.29
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(methylsulfonylmethyl)-4-phenyl-1,3-thiazole
CID 66972700
O-[(4-phenyl-1,3-thiazol-2-yl)methyl]hydroxylamine
CID 39241198
2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-4-phenyl-1,3-thiazole
CID 16566864
2-[(2-methoxyphenoxy)methyl]-4-phenyl-1,3-thiazole
CID 2747349
3-methylsulfonyl-1-(4-phenyl-1,3-thiazol-2-yl)butan-2-amine
CID 105006711
4-(4-phenyl-1,3-thiazol-2-yl)butan-2-one
CID 82115866
3-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]aniline
CID 62474009
N,N-dimethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methylamino]ethanesulfonamide
CID 106336093
4-methoxy-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-one
CID 113391216
N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 54773762
3-ethyl-3-methoxy-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-amine
CID 116760500
3-methoxy-3-methyl-1-(4-phenyl-1,3-thiazol-2-yl)butan-2-ol
CID 79820192

Frequently Asked Questions

What is the IUPAC name of methyl (4-phenyl-1,3-thiazol-2-yl)methanesulfonate?
The IUPAC name of methyl (4-phenyl-1,3-thiazol-2-yl)methanesulfonate (CID 175209134) is methyl (4-phenyl-1,3-thiazol-2-yl)methanesulfonate.
What is the SMILES notation for methyl (4-phenyl-1,3-thiazol-2-yl)methanesulfonate?
The canonical SMILES for methyl (4-phenyl-1,3-thiazol-2-yl)methanesulfonate is COS(=O)(=O)Cc1nc(-c2ccccc2)cs1.
What is the InChIKey of methyl (4-phenyl-1,3-thiazol-2-yl)methanesulfonate?
The InChIKey is CHQORILPLWEPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S2/c1-15-17(13,14)8-11-12-10(7-16-11)9-5-3-2-4-6-9/h2-7H,8H2,1H3.
What are the key properties of methyl (4-phenyl-1,3-thiazol-2-yl)methanesulfonate?
methyl (4-phenyl-1,3-thiazol-2-yl)methanesulfonate has a molecular weight of 269.35 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4-phenyl-1,3-thiazol-2-yl)methanesulfonate is sourced from PubChem (CID 175209134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).