(2-amino-1,3-thiazol-5-yl)-phenylmethanone;2-bromo-1-phenylethanone;ethane;1-phenylethanone;phenyl-[2-(propan-2-yldiazenyl)-1,3-thiazol-5-yl]methanone

C47H60BrN5O4S2 — CID 159125116

IUPAC(2-amino-1,3-thiazol-5-yl)-phenylmethanone;2-bromo-1-phenylethanone;ethane;1-phenylethanone;phenyl-[2-(propan-2-yldiazenyl)-1,3-thiazol-5-yl]methanone
SMILESCC.CC.CC.CC.CC(=O)c1ccccc1.CC(C)/N=N/c1ncc(C(=O)c2ccccc2)s1.Nc1ncc(C(=O)c2ccccc2)s1.O=C(CBr)c1ccccc1
InChIInChI=1S/C13H13N3OS.C10H8N2OS.C8H7BrO.C8H8O.4C2H6/c1-9(2)15-16-13-14-8-11(18-13)12(17)10-6-4-3-5-7-10;11-10-12-6-8(14-10)9(13)7-4-2-1-3-5-7;9-6-8(10)7-4-2-1-3-5-7;1-7(9)8-5-3-2-4-6-8;4*1-2/h3-9H,1-2H3;1-6H,(H2,11,12);1-5H,6H2;2-6H,1H3;4*1-2H3/b16-15+;;;;;;;
InChIKeyKGEHOYGJENAMTJ-MACDJRGFSA-N
MW903.07 g/mol
LogP14.08
Rot. Bonds9

About (2-amino-1,3-thiazol-5-yl)-phenylmethanone;2-bromo-1-phenylethanone;ethane;1-phenylethanone;phenyl-[2-(propan-2-yldiazenyl)-1,3-thiazol-5-yl]methanone

(2-amino-1,3-thiazol-5-yl)-phenylmethanone;2-bromo-1-phenylethanone;ethane;1-phenylethanone;phenyl-[2-(propan-2-yldiazenyl)-1,3-thiazol-5-yl]methanone (PubChem CID 159125116) has the molecular formula C47H60BrN5O4S2 and a molecular weight of 903.07 g/mol. Its IUPAC name is (2-amino-1,3-thiazol-5-yl)-phenylmethanone;2-bromo-1-phenylethanone;ethane;1-phenylethanone;phenyl-[2-(propan-2-yldiazenyl)-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name(2-amino-1,3-thiazol-5-yl)-phenylmethanone;2-bromo-1-phenylethanone;ethane;1-phenylethanone;phenyl-[2-(propan-2-yldiazenyl)-1,3-thiazol-5-yl]methanone
PubChem CID159125116
Molecular FormulaC47H60BrN5O4S2
Molecular Weight903.07 g/mol
Exact Mass901.33
IUPAC Name(2-amino-1,3-thiazol-5-yl)-phenylmethanone;2-bromo-1-phenylethanone;ethane;1-phenylethanone;phenyl-[2-(propan-2-yldiazenyl)-1,3-thiazol-5-yl]methanone
SMILESCC.CC.CC.CC.CC(=O)c1ccccc1.CC(C)/N=N/c1ncc(C(=O)c2ccccc2)s1.Nc1ncc(C(=O)c2ccccc2)s1.O=C(CBr)c1ccccc1
InChIInChI=1S/C13H13N3OS.C10H8N2OS.C8H7BrO.C8H8O.4C2H6/c1-9(2)15-16-13-14-8-11(18-13)12(17)10-6-4-3-5-7-10;11-10-12-6-8(14-10)9(13)7-4-2-1-3-5-7;9-6-8(10)7-4-2-1-3-5-7;1-7(9)8-5-3-2-4-6-8;4*1-2/h3-9H,1-2H3;1-6H,(H2,11,12);1-5H,6H2;2-6H,1H3;4*1-2H3/b16-15+;;;;;;;
InChIKeyKGEHOYGJENAMTJ-MACDJRGFSA-N
XLogP14.08
TPSA144.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.07
LogP ≤ 514.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-amino-1,3-thiazol-5-yl)-phenylmethanone;2-bromo-1-phenylethanone;ethane;1-phenylethanone;phenyl-[2-(propan-2-yldiazenyl)-1,3-thiazol-5-yl]methanone?
The IUPAC name of (2-amino-1,3-thiazol-5-yl)-phenylmethanone;2-bromo-1-phenylethanone;ethane;1-phenylethanone;phenyl-[2-(propan-2-yldiazenyl)-1,3-thiazol-5-yl]methanone (CID 159125116) is (2-amino-1,3-thiazol-5-yl)-phenylmethanone;2-bromo-1-phenylethanone;ethane;1-phenylethanone;phenyl-[2-(propan-2-yldiazenyl)-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for (2-amino-1,3-thiazol-5-yl)-phenylmethanone;2-bromo-1-phenylethanone;ethane;1-phenylethanone;phenyl-[2-(propan-2-yldiazenyl)-1,3-thiazol-5-yl]methanone?
The canonical SMILES for (2-amino-1,3-thiazol-5-yl)-phenylmethanone;2-bromo-1-phenylethanone;ethane;1-phenylethanone;phenyl-[2-(propan-2-yldiazenyl)-1,3-thiazol-5-yl]methanone is CC.CC.CC.CC.CC(=O)c1ccccc1.CC(C)/N=N/c1ncc(C(=O)c2ccccc2)s1.Nc1ncc(C(=O)c2ccccc2)s1.O=C(CBr)c1ccccc1.
What is the InChIKey of (2-amino-1,3-thiazol-5-yl)-phenylmethanone;2-bromo-1-phenylethanone;ethane;1-phenylethanone;phenyl-[2-(propan-2-yldiazenyl)-1,3-thiazol-5-yl]methanone?
The InChIKey is KGEHOYGJENAMTJ-MACDJRGFSA-N. The full InChI is InChI=1S/C13H13N3OS.C10H8N2OS.C8H7BrO.C8H8O.4C2H6/c1-9(2)15-16-13-14-8-11(18-13)12(17)10-6-4-3-5-7-10;11-10-12-6-8(14-10)9(13)7-4-2-1-3-5-7;9-6-8(10)7-4-2-1-3-5-7;1-7(9)8-5-3-2-4-6-8;4*1-2/h3-9H,1-2H3;1-6H,(H2,11,12);1-5H,6H2;2-6H,1H3;4*1-2H3/b16-15+;;;;;;;.
What are the key properties of (2-amino-1,3-thiazol-5-yl)-phenylmethanone;2-bromo-1-phenylethanone;ethane;1-phenylethanone;phenyl-[2-(propan-2-yldiazenyl)-1,3-thiazol-5-yl]methanone?
(2-amino-1,3-thiazol-5-yl)-phenylmethanone;2-bromo-1-phenylethanone;ethane;1-phenylethanone;phenyl-[2-(propan-2-yldiazenyl)-1,3-thiazol-5-yl]methanone has a molecular weight of 903.07 g/mol, XLogP of 14.08, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-1,3-thiazol-5-yl)-phenylmethanone;2-bromo-1-phenylethanone;ethane;1-phenylethanone;phenyl-[2-(propan-2-yldiazenyl)-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 159125116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).