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

C25H20Br2F6N4O3S2 — CID 162173340

IUPAC2-[[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
SMILESCOC(=O)[C@@H](Nc1nc(-c2ccc(Br)cc2)cs1)C(F)(F)F.OCC(Nc1nc(-c2ccc(Br)cc2)cs1)C(F)(F)F
InChIInChI=1S/C13H10BrF3N2O2S.C12H10BrF3N2OS/c1-21-11(20)10(13(15,16)17)19-12-18-9(6-22-12)7-2-4-8(14)5-3-7;13-8-3-1-7(2-4-8)9-6-20-11(17-9)18-10(5-19)12(14,15)16/h2-6,10H,1H3,(H,18,19);1-4,6,10,19H,5H2,(H,17,18)/t10-;/m1./s1
InChIKeyZOBMSXRMVFOLOS-HNCPQSOCSA-N
MW762.39 g/mol
LogP8.00
Rot. Bonds8

About 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

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 (PubChem CID 162173340) has the molecular formula C25H20Br2F6N4O3S2 and a molecular weight of 762.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID162173340
Molecular FormulaC25H20Br2F6N4O3S2
Molecular Weight762.39 g/mol
Exact Mass759.92
IUPAC Name2-[[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
SMILESCOC(=O)[C@@H](Nc1nc(-c2ccc(Br)cc2)cs1)C(F)(F)F.OCC(Nc1nc(-c2ccc(Br)cc2)cs1)C(F)(F)F
InChIInChI=1S/C13H10BrF3N2O2S.C12H10BrF3N2OS/c1-21-11(20)10(13(15,16)17)19-12-18-9(6-22-12)7-2-4-8(14)5-3-7;13-8-3-1-7(2-4-8)9-6-20-11(17-9)18-10(5-19)12(14,15)16/h2-6,10H,1H3,(H,18,19);1-4,6,10,19H,5H2,(H,17,18)/t10-;/m1./s1
InChIKeyZOBMSXRMVFOLOS-HNCPQSOCSA-N
XLogP8.00
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.39
LogP ≤ 58.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

4-(4-bromophenyl)-1,3-thiazol-2-amine;methyl 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-3,3,3-trifluoropropanoate
CID 87617854
(2S)-2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]propan-1-ol
CID 86618575
N'-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2,2,2-trifluoroacetohydrazide
CID 1497824
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-methylpropan-1-ol
CID 87617935
2-amino-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-methylbutanamide
CID 119266420
2-bromo-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide
CID 87665337
ethyl 1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]cyclobutane-1-carboxylate
CID 86618583
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 23765637
3-(4-bromophenyl)-2-[[4-(4-iodophenyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 130234909
[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazine;hydrochloride
CID 90481496
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4-methylphenoxy)acetamide
CID 3986058
2,2,2-trifluoroethyl N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamate
CID 50989248

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H](Nc1nc(-c2ccc(Br)cc2)cs1)C(F)(F)F.OCC(Nc1nc(-c2ccc(Br)cc2)cs1)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is ZOBMSXRMVFOLOS-HNCPQSOCSA-N. The full InChI is InChI=1S/C13H10BrF3N2O2S.C12H10BrF3N2OS/c1-21-11(20)10(13(15,16)17)19-12-18-9(6-22-12)7-2-4-8(14)5-3-7;13-8-3-1-7(2-4-8)9-6-20-11(17-9)18-10(5-19)12(14,15)16/h2-6,10H,1H3,(H,18,19);1-4,6,10,19H,5H2,(H,17,18)/t10-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 762.39 g/mol, XLogP of 8.00, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162173340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).