(2S)-2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]propan-1-ol

C12H13BrN2OS — CID 86618575

IUPAC(2S)-2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]propan-1-ol
SMILESC[C@@H](CO)Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C12H13BrN2OS/c1-8(6-16)14-12-15-11(7-17-12)9-2-4-10(13)5-3-9/h2-5,7-8,16H,6H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyYZKJCLBKHOJNBB-QMMMGPOBSA-N
MW313.22 g/mol
LogP3.37
Rot. Bonds4

About (2S)-2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]propan-1-ol

(2S)-2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]propan-1-ol (PubChem CID 86618575) has the molecular formula C12H13BrN2OS and a molecular weight of 313.22 g/mol. Its IUPAC name is (2S)-2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]propan-1-ol
PubChem CID86618575
Molecular FormulaC12H13BrN2OS
Molecular Weight313.22 g/mol
Exact Mass311.99
IUPAC Name(2S)-2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]propan-1-ol
SMILESC[C@@H](CO)Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C12H13BrN2OS/c1-8(6-16)14-12-15-11(7-17-12)9-2-4-10(13)5-3-9/h2-5,7-8,16H,6H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyYZKJCLBKHOJNBB-QMMMGPOBSA-N
XLogP3.37
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-methylpropan-1-ol
CID 87617935
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-3,3,3-trifluoropropan-1-ol;methyl (2R)-2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-3,3,3-trifluoropropanoate
CID 162173340
N-[(2S)-1-methoxypropan-2-yl]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 9268587
2-[[(1S)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]ethyl]amino]ethanol
CID 97353571
[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazine;hydrochloride
CID 90481496
2-amino-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-methylbutanamide
CID 119266420
2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-4-methylpentan-1-ol
CID 133372516
4-(4-bromophenyl)-N-(cyclopropylmethyl)-1,3-thiazol-2-amine
CID 59822262
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]butan-1-ol
CID 116967248
2-bromo-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide
CID 87665337
4-(4-iodophenyl)-N-propan-2-yl-1,3-thiazol-2-amine
CID 103601292
3-(4-bromophenyl)-2-[[4-(4-iodophenyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 130234909

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]propan-1-ol?
The IUPAC name of (2S)-2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]propan-1-ol (CID 86618575) is (2S)-2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]propan-1-ol.
What is the SMILES notation for (2S)-2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]propan-1-ol?
The canonical SMILES for (2S)-2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]propan-1-ol is C[C@@H](CO)Nc1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of (2S)-2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]propan-1-ol?
The InChIKey is YZKJCLBKHOJNBB-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13BrN2OS/c1-8(6-16)14-12-15-11(7-17-12)9-2-4-10(13)5-3-9/h2-5,7-8,16H,6H2,1H3,(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]propan-1-ol?
(2S)-2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]propan-1-ol has a molecular weight of 313.22 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]propan-1-ol is sourced from PubChem (CID 86618575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).