5-[4-(2-bromophenoxy)-3-chloroanilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide

C19H18BrClN4O3S — CID 59797717

IUPAC5-[4-(2-bromophenoxy)-3-chloroanilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide
SMILESCC(CO)/N=C(\N)c1c(Nc2ccc(Oc3ccccc3Br)c(Cl)c2)s[nH]c1=O
InChIInChI=1S/C19H18BrClN4O3S/c1-10(9-26)23-17(22)16-18(27)25-29-19(16)24-11-6-7-15(13(21)8-11)28-14-5-3-2-4-12(14)20/h2-8,10,24,26H,9H2,1H3,(H2,22,23)(H,25,27)
InChIKeyQCARKMCITPEZIB-UHFFFAOYSA-N
MW497.80 g/mol
LogP4.47
Rot. Bonds7

About 5-[4-(2-bromophenoxy)-3-chloroanilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide

5-[4-(2-bromophenoxy)-3-chloroanilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide (PubChem CID 59797717) has the molecular formula C19H18BrClN4O3S and a molecular weight of 497.80 g/mol. Its IUPAC name is 5-[4-(2-bromophenoxy)-3-chloroanilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide.

Molecular Properties

Compound Name5-[4-(2-bromophenoxy)-3-chloroanilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide
PubChem CID59797717
Molecular FormulaC19H18BrClN4O3S
Molecular Weight497.80 g/mol
Exact Mass496.00
IUPAC Name5-[4-(2-bromophenoxy)-3-chloroanilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide
SMILESCC(CO)/N=C(\N)c1c(Nc2ccc(Oc3ccccc3Br)c(Cl)c2)s[nH]c1=O
InChIInChI=1S/C19H18BrClN4O3S/c1-10(9-26)23-17(22)16-18(27)25-29-19(16)24-11-6-7-15(13(21)8-11)28-14-5-3-2-4-12(14)20/h2-8,10,24,26H,9H2,1H3,(H2,22,23)(H,25,27)
InChIKeyQCARKMCITPEZIB-UHFFFAOYSA-N
XLogP4.47
TPSA112.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.80
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-[3-chloro-4-(2,3-dichlorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide
CID 59135046
5-[4-(2-chloro-4-fluorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide
CID 59797946
5-[4-(3-iodophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide
CID 59862544
5-[4-(2-fluoro-6-methoxyphenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide
CID 59797696
4-[amino-(1-hydroxypropan-2-ylamino)methyl]-5-[3-methyl-4-(2-methylphenoxy)anilino]-1,2-thiazol-3-one
CID 71045928
5-[4-(2,5-dichlorophenoxy)-2-methylanilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide
CID 59798247
N'-hydroxy-5-(4-methylanilino)-3-oxo-1,2-thiazole-4-carboximidamide
CID 135988105
[4-(2-bromophenoxy)-3-chlorophenyl]methanol
CID 81152045
N-[[4-(2-bromophenoxy)-3-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 81145933
ethyl 3-[[4-[N'-(2-hydroxypropyl)carbamimidoyl]-3-oxo-1,2-thiazol-5-yl]amino]benzoate
CID 11996347
1-[4-(2-bromophenoxy)-3-chlorophenyl]-N-ethylethanamine
CID 63533897
N'-(4-methylphenyl)sulfonyl-3-oxo-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide
CID 59797922

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-bromophenoxy)-3-chloroanilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide?
The IUPAC name of 5-[4-(2-bromophenoxy)-3-chloroanilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide (CID 59797717) is 5-[4-(2-bromophenoxy)-3-chloroanilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide.
What is the SMILES notation for 5-[4-(2-bromophenoxy)-3-chloroanilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide?
The canonical SMILES for 5-[4-(2-bromophenoxy)-3-chloroanilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide is CC(CO)/N=C(\N)c1c(Nc2ccc(Oc3ccccc3Br)c(Cl)c2)s[nH]c1=O.
What is the InChIKey of 5-[4-(2-bromophenoxy)-3-chloroanilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide?
The InChIKey is QCARKMCITPEZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrClN4O3S/c1-10(9-26)23-17(22)16-18(27)25-29-19(16)24-11-6-7-15(13(21)8-11)28-14-5-3-2-4-12(14)20/h2-8,10,24,26H,9H2,1H3,(H2,22,23)(H,25,27).
What are the key properties of 5-[4-(2-bromophenoxy)-3-chloroanilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide?
5-[4-(2-bromophenoxy)-3-chloroanilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide has a molecular weight of 497.80 g/mol, XLogP of 4.47, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-bromophenoxy)-3-chloroanilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide is sourced from PubChem (CID 59797717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).