2-[4-[3-bromopropoxy(methoxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-ol;ethane

C17H23BrN2O3S2 — CID 143944754

IUPAC2-[4-[3-bromopropoxy(methoxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-ol;ethane
SMILESCC.COC(OCCCBr)C1CSC(c2nc3ccc(O)cc3s2)=N1
InChIInChI=1S/C15H17BrN2O3S2.C2H6/c1-20-15(21-6-2-5-16)11-8-22-13(18-11)14-17-10-4-3-9(19)7-12(10)23-14;1-2/h3-4,7,11,15,19H,2,5-6,8H2,1H3;1-2H3
InChIKeyVZWKEQHYVFRHCT-UHFFFAOYSA-N
MW447.42 g/mol
LogP4.66
Rot. Bonds7

About 2-[4-[3-bromopropoxy(methoxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-ol;ethane

2-[4-[3-bromopropoxy(methoxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-ol;ethane (PubChem CID 143944754) has the molecular formula C17H23BrN2O3S2 and a molecular weight of 447.42 g/mol. Its IUPAC name is 2-[4-[3-bromopropoxy(methoxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-ol;ethane.

Molecular Properties

Compound Name2-[4-[3-bromopropoxy(methoxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-ol;ethane
PubChem CID143944754
Molecular FormulaC17H23BrN2O3S2
Molecular Weight447.42 g/mol
Exact Mass446.03
IUPAC Name2-[4-[3-bromopropoxy(methoxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-ol;ethane
SMILESCC.COC(OCCCBr)C1CSC(c2nc3ccc(O)cc3s2)=N1
InChIInChI=1S/C15H17BrN2O3S2.C2H6/c1-20-15(21-6-2-5-16)11-8-22-13(18-11)14-17-10-4-3-9(19)7-12(10)23-14;1-2/h3-4,7,11,15,19H,2,5-6,8H2,1H3;1-2H3
InChIKeyVZWKEQHYVFRHCT-UHFFFAOYSA-N
XLogP4.66
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[4-[bis(3-bromopropoxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-ol;2-[4-[bis[3-(dimethylamino)propoxy]methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-ol;2-[4-[bis(2-phenylethoxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-ol;3-[[2-[4-(dimethoxymethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]amino]propan-1-ol;2-[4-[3-(dimethylamino)propoxy-methoxymethyl]-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-ol;2-[4-[methoxy(2-phenylethoxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-ol;2-[4-[2-phenylethoxy(2,2,2-trifluoroethoxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-ol
CID 159285501
3-[[2-[4-(1-methoxyethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]amino]propan-1-ol
CID 59229151
(4S)-2-[6-[[2-[(4R)-4-carboxy-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]oxymethoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 59859459
methyl (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylate
CID 177484309
N'-methyl-2-(6-propan-2-yl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carbohydrazide
CID 155282722
2-[4-[di(propan-2-yloxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]benzo[g][1,3]benzothiazole
CID 144726660
2-(6-phosphanyloxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 155715648
(4S)-2-(6-propan-2-yl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 118286689
1-[2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]ethanone;ethane
CID 165012603
2-(4-methoxy-1,3-thiazol-2-yl)-1,3-benzothiazol-6-ol
CID 136716732
(4S)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 135207836
methyl (4S)-2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 58797787

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-bromopropoxy(methoxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-ol;ethane?
The IUPAC name of 2-[4-[3-bromopropoxy(methoxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-ol;ethane (CID 143944754) is 2-[4-[3-bromopropoxy(methoxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-ol;ethane.
What is the SMILES notation for 2-[4-[3-bromopropoxy(methoxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-ol;ethane?
The canonical SMILES for 2-[4-[3-bromopropoxy(methoxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-ol;ethane is CC.COC(OCCCBr)C1CSC(c2nc3ccc(O)cc3s2)=N1.
What is the InChIKey of 2-[4-[3-bromopropoxy(methoxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-ol;ethane?
The InChIKey is VZWKEQHYVFRHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3S2.C2H6/c1-20-15(21-6-2-5-16)11-8-22-13(18-11)14-17-10-4-3-9(19)7-12(10)23-14;1-2/h3-4,7,11,15,19H,2,5-6,8H2,1H3;1-2H3.
What are the key properties of 2-[4-[3-bromopropoxy(methoxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-ol;ethane?
2-[4-[3-bromopropoxy(methoxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-ol;ethane has a molecular weight of 447.42 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-bromopropoxy(methoxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-ol;ethane is sourced from PubChem (CID 143944754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).