4-(4-bromophenyl)-1,3-thiazol-2-amine;methyl 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-3,3,3-trifluoropropanoate

C22H17Br2F3N4O2S2 — CID 87617854

IUPAC4-(4-bromophenyl)-1,3-thiazol-2-amine;methyl 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-3,3,3-trifluoropropanoate
SMILESCOC(=O)C(Nc1nc(-c2ccc(Br)cc2)cs1)C(F)(F)F.Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C13H10BrF3N2O2S.C9H7BrN2S/c1-21-11(20)10(13(15,16)17)19-12-18-9(6-22-12)7-2-4-8(14)5-3-7;10-7-3-1-6(2-4-7)8-5-13-9(11)12-8/h2-6,10H,1H3,(H,18,19);1-5H,(H2,11,12)
InChIKeyZSQGSHNJUITPNT-UHFFFAOYSA-N
MW650.34 g/mol
LogP7.24
Rot. Bonds5

About 4-(4-bromophenyl)-1,3-thiazol-2-amine;methyl 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-3,3,3-trifluoropropanoate

4-(4-bromophenyl)-1,3-thiazol-2-amine;methyl 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-3,3,3-trifluoropropanoate (PubChem CID 87617854) has the molecular formula C22H17Br2F3N4O2S2 and a molecular weight of 650.34 g/mol. Its IUPAC name is 4-(4-bromophenyl)-1,3-thiazol-2-amine;methyl 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Name4-(4-bromophenyl)-1,3-thiazol-2-amine;methyl 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-3,3,3-trifluoropropanoate
PubChem CID87617854
Molecular FormulaC22H17Br2F3N4O2S2
Molecular Weight650.34 g/mol
Exact Mass647.91
IUPAC Name4-(4-bromophenyl)-1,3-thiazol-2-amine;methyl 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-3,3,3-trifluoropropanoate
SMILESCOC(=O)C(Nc1nc(-c2ccc(Br)cc2)cs1)C(F)(F)F.Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C13H10BrF3N2O2S.C9H7BrN2S/c1-21-11(20)10(13(15,16)17)19-12-18-9(6-22-12)7-2-4-8(14)5-3-7;10-7-3-1-6(2-4-7)8-5-13-9(11)12-8/h2-6,10H,1H3,(H,18,19);1-5H,(H2,11,12)
InChIKeyZSQGSHNJUITPNT-UHFFFAOYSA-N
XLogP7.24
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.34
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
4-[4-(4-bromophenyl)phenyl]-1,3-thiazol-2-amine
CID 2756846
N'-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2,2,2-trifluoroacetohydrazide
CID 1497824
(2S)-2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]propan-1-ol
CID 86618575
methyl 4-(2-amino-1,3-thiazol-4-yl)benzoate
CID 2060012
2-amino-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-methylbutanamide
CID 119266420
N-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-bromobenzamide
CID 28861346
[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazine;hydrochloride
CID 90481496
methyl 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate
CID 108798618
2-bromo-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide
CID 87665337
4-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]benzoic acid
CID 59807342
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzamide
CID 26249519

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-1,3-thiazol-2-amine;methyl 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-3,3,3-trifluoropropanoate?
The IUPAC name of 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) is 4-(4-bromophenyl)-1,3-thiazol-2-amine;methyl 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-3,3,3-trifluoropropanoate.
What is the SMILES notation for 4-(4-bromophenyl)-1,3-thiazol-2-amine;methyl 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-3,3,3-trifluoropropanoate?
The canonical SMILES for 4-(4-bromophenyl)-1,3-thiazol-2-amine;methyl 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-3,3,3-trifluoropropanoate is COC(=O)C(Nc1nc(-c2ccc(Br)cc2)cs1)C(F)(F)F.Nc1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of 4-(4-bromophenyl)-1,3-thiazol-2-amine;methyl 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-3,3,3-trifluoropropanoate?
The InChIKey is ZSQGSHNJUITPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3N2O2S.C9H7BrN2S/c1-21-11(20)10(13(15,16)17)19-12-18-9(6-22-12)7-2-4-8(14)5-3-7;10-7-3-1-6(2-4-7)8-5-13-9(11)12-8/h2-6,10H,1H3,(H,18,19);1-5H,(H2,11,12).
What are the key properties of 4-(4-bromophenyl)-1,3-thiazol-2-amine;methyl 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-3,3,3-trifluoropropanoate?
4-(4-bromophenyl)-1,3-thiazol-2-amine;methyl 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-3,3,3-trifluoropropanoate has a molecular weight of 650.34 g/mol, XLogP of 7.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-1,3-thiazol-2-amine;methyl 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-3,3,3-trifluoropropanoate is sourced from PubChem (CID 87617854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).