2-(4-bromophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]propane-1,3-diol

C14H16BrNO2S — CID 79447916

IUPAC2-(4-bromophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]propane-1,3-diol
SMILESCc1nc(CC(CO)(CO)c2ccc(Br)cc2)cs1
InChIInChI=1S/C14H16BrNO2S/c1-10-16-13(7-19-10)6-14(8-17,9-18)11-2-4-12(15)5-3-11/h2-5,7,17-18H,6,8-9H2,1H3
InChIKeyNFUKFQITLOXSDP-UHFFFAOYSA-N
MW342.26 g/mol
LogP2.68
Rot. Bonds5

About 2-(4-bromophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]propane-1,3-diol

2-(4-bromophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]propane-1,3-diol (PubChem CID 79447916) has the molecular formula C14H16BrNO2S and a molecular weight of 342.26 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]propane-1,3-diol
PubChem CID79447916
Molecular FormulaC14H16BrNO2S
Molecular Weight342.26 g/mol
Exact Mass341.01
IUPAC Name2-(4-bromophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]propane-1,3-diol
SMILESCc1nc(CC(CO)(CO)c2ccc(Br)cc2)cs1
InChIInChI=1S/C14H16BrNO2S/c1-10-16-13(7-19-10)6-14(8-17,9-18)11-2-4-12(15)5-3-11/h2-5,7,17-18H,6,8-9H2,1H3
InChIKeyNFUKFQITLOXSDP-UHFFFAOYSA-N
XLogP2.68
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-bromophenyl)methyl]-2-methyl-1,3-thiazole
CID 58762168
2-(4-bromophenyl)-2-[(4-ethylphenyl)methyl]propane-1,3-diol
CID 79445511
2-(aminomethyl)-3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-1-ol
CID 106507657
N-(4-bromophenyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]acetamide
CID 106045402
4-(chloromethyl)-2-methyl-1,3-thiazole;dihydrochloride
CID 133061330
4-bromo-2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 43091215
4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-2-methyl-1,3-thiazole
CID 79453787
4-ethyl-2-methyl-1,3-thiazole;hydrochloride
CID 141419064
2-(aminomethyl)-2-(cyclopropylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)propan-1-ol
CID 106506878
1-(5-bromo-2-fluorophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 79742726
2-(4-bromophenyl)-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol
CID 79445514
1-(tert-butylamino)-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)propan-2-ol
CID 66038221

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]propane-1,3-diol?
The IUPAC name of 2-(4-bromophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]propane-1,3-diol (CID 79447916) is 2-(4-bromophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]propane-1,3-diol.
What is the SMILES notation for 2-(4-bromophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]propane-1,3-diol?
The canonical SMILES for 2-(4-bromophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]propane-1,3-diol is Cc1nc(CC(CO)(CO)c2ccc(Br)cc2)cs1.
What is the InChIKey of 2-(4-bromophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]propane-1,3-diol?
The InChIKey is NFUKFQITLOXSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2S/c1-10-16-13(7-19-10)6-14(8-17,9-18)11-2-4-12(15)5-3-11/h2-5,7,17-18H,6,8-9H2,1H3.
What are the key properties of 2-(4-bromophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]propane-1,3-diol?
2-(4-bromophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]propane-1,3-diol has a molecular weight of 342.26 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]propane-1,3-diol is sourced from PubChem (CID 79447916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).