[6-bromo-3-[[4-[(R)-cyclopentyl-(4-propan-2-ylfuran-2-yl)methyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(dimethylamino)-oxidosulfanium

C23H30BrN5O4S2 — CID 173481732

IUPAC[6-bromo-3-[[4-[(R)-cyclopentyl-(4-propan-2-ylfuran-2-yl)methyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(dimethylamino)-oxidosulfanium
SMILESCC(C)c1coc([C@H](/N=c2\[nH][s+]([O-])nc2Nc2ccc(Br)c([S+]([O-])N(C)C)c2O)C2CCCC2)c1
InChIInChI=1S/C23H30BrN5O4S2/c1-13(2)15-11-18(33-12-15)19(14-7-5-6-8-14)26-23-22(27-35(32)28-23)25-17-10-9-16(24)21(20(17)30)34(31)29(3)4/h9-14,19,30H,5-8H2,1-4H3,(H,25,27)(H,26,28)/t19-,34?,35?/m1/s1
InChIKeyCZHNDKBWRADRJR-YRQGGHRLSA-N
MW584.56 g/mol
LogP5.48
Rot. Bonds8

About [6-bromo-3-[[4-[(R)-cyclopentyl-(4-propan-2-ylfuran-2-yl)methyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(dimethylamino)-oxidosulfanium

[6-bromo-3-[[4-[(R)-cyclopentyl-(4-propan-2-ylfuran-2-yl)methyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(dimethylamino)-oxidosulfanium (PubChem CID 173481732) has the molecular formula C23H30BrN5O4S2 and a molecular weight of 584.56 g/mol. Its IUPAC name is [6-bromo-3-[[4-[(R)-cyclopentyl-(4-propan-2-ylfuran-2-yl)methyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(dimethylamino)-oxidosulfanium.

Molecular Properties

Compound Name[6-bromo-3-[[4-[(R)-cyclopentyl-(4-propan-2-ylfuran-2-yl)methyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(dimethylamino)-oxidosulfanium
PubChem CID173481732
Molecular FormulaC23H30BrN5O4S2
Molecular Weight584.56 g/mol
Exact Mass583.09
IUPAC Name[6-bromo-3-[[4-[(R)-cyclopentyl-(4-propan-2-ylfuran-2-yl)methyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(dimethylamino)-oxidosulfanium
SMILESCC(C)c1coc([C@H](/N=c2\[nH][s+]([O-])nc2Nc2ccc(Br)c([S+]([O-])N(C)C)c2O)C2CCCC2)c1
InChIInChI=1S/C23H30BrN5O4S2/c1-13(2)15-11-18(33-12-15)19(14-7-5-6-8-14)26-23-22(27-35(32)28-23)25-17-10-9-16(24)21(20(17)30)34(31)29(3)4/h9-14,19,30H,5-8H2,1-4H3,(H,25,27)(H,26,28)/t19-,34?,35?/m1/s1
InChIKeyCZHNDKBWRADRJR-YRQGGHRLSA-N
XLogP5.48
TPSA135.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.56
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-bromo-3-[[4-[(R)-cyclopentyl-(4-propan-2-ylfuran-2-yl)methyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(dimethylamino)-oxidosulfanium?
The IUPAC name of [6-bromo-3-[[4-[(R)-cyclopentyl-(4-propan-2-ylfuran-2-yl)methyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(dimethylamino)-oxidosulfanium (CID 173481732) is [6-bromo-3-[[4-[(R)-cyclopentyl-(4-propan-2-ylfuran-2-yl)methyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(dimethylamino)-oxidosulfanium.
What is the SMILES notation for [6-bromo-3-[[4-[(R)-cyclopentyl-(4-propan-2-ylfuran-2-yl)methyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(dimethylamino)-oxidosulfanium?
The canonical SMILES for [6-bromo-3-[[4-[(R)-cyclopentyl-(4-propan-2-ylfuran-2-yl)methyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(dimethylamino)-oxidosulfanium is CC(C)c1coc([C@H](/N=c2\[nH][s+]([O-])nc2Nc2ccc(Br)c([S+]([O-])N(C)C)c2O)C2CCCC2)c1.
What is the InChIKey of [6-bromo-3-[[4-[(R)-cyclopentyl-(4-propan-2-ylfuran-2-yl)methyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(dimethylamino)-oxidosulfanium?
The InChIKey is CZHNDKBWRADRJR-YRQGGHRLSA-N. The full InChI is InChI=1S/C23H30BrN5O4S2/c1-13(2)15-11-18(33-12-15)19(14-7-5-6-8-14)26-23-22(27-35(32)28-23)25-17-10-9-16(24)21(20(17)30)34(31)29(3)4/h9-14,19,30H,5-8H2,1-4H3,(H,25,27)(H,26,28)/t19-,34?,35?/m1/s1.
What are the key properties of [6-bromo-3-[[4-[(R)-cyclopentyl-(4-propan-2-ylfuran-2-yl)methyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(dimethylamino)-oxidosulfanium?
[6-bromo-3-[[4-[(R)-cyclopentyl-(4-propan-2-ylfuran-2-yl)methyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(dimethylamino)-oxidosulfanium has a molecular weight of 584.56 g/mol, XLogP of 5.48, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-3-[[4-[(R)-cyclopentyl-(4-propan-2-ylfuran-2-yl)methyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(dimethylamino)-oxidosulfanium is sourced from PubChem (CID 173481732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).