5-chloro-2-(2-ethylbut-1-enyl)-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium

C16H21ClNO4S+ — CID 20580468

IUPAC5-chloro-2-(2-ethylbut-1-enyl)-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium
SMILESCCC(=Cc1oc2ccc(Cl)cc2[n+]1CCCSOOO)CC
InChIInChI=1S/C16H20ClNO4S/c1-3-12(4-2)10-16-18(8-5-9-23-22-21-19)14-11-13(17)6-7-15(14)20-16/h6-7,10-11H,3-5,8-9H2,1-2H3/p+1
InChIKeyAHCJJGWDKAHMAG-UHFFFAOYSA-O
MW358.87 g/mol
LogP5.04
Rot. Bonds9

About 5-chloro-2-(2-ethylbut-1-enyl)-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium

5-chloro-2-(2-ethylbut-1-enyl)-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium (PubChem CID 20580468) has the molecular formula C16H21ClNO4S+ and a molecular weight of 358.87 g/mol. Its IUPAC name is 5-chloro-2-(2-ethylbut-1-enyl)-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium.

Molecular Properties

Compound Name5-chloro-2-(2-ethylbut-1-enyl)-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium
PubChem CID20580468
Molecular FormulaC16H21ClNO4S+
Molecular Weight358.87 g/mol
Exact Mass358.09
IUPAC Name5-chloro-2-(2-ethylbut-1-enyl)-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium
SMILESCCC(=Cc1oc2ccc(Cl)cc2[n+]1CCCSOOO)CC
InChIInChI=1S/C16H20ClNO4S/c1-3-12(4-2)10-16-18(8-5-9-23-22-21-19)14-11-13(17)6-7-15(14)20-16/h6-7,10-11H,3-5,8-9H2,1-2H3/p+1
InChIKeyAHCJJGWDKAHMAG-UHFFFAOYSA-O
XLogP5.04
TPSA55.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.87
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2Z)-5-chloro-2-[(2E)-2-[[5-thiophen-2-yl-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 20600298
(2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid
CID 59111149
3-[2-[(E)-[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)propyl]benzimidazol-2-ylidene]methyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid
CID 21043468
disodium;3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 102175789
2-[2-[[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)propyl]benzimidazol-2-ylidene]methyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonic acid
CID 74064920
3-[2-[2-[(E)-[5-chloro-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid
CID 59920617
sodium 3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
CID 59109493
N-[(E)-2-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline
CID 793039
CID 59973247
CID 59973247
(2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-[2-(trioxidanylsulfanyl)ethyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid
CID 59111119
3-[2-[(E)-[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)propyl]benzimidazol-2-ylidene]methyl]-6-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid
CID 20726511
4-[2-[(E)-2-[(Z)-(5-chloro-3-ethyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate
CID 59943295

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-ethylbut-1-enyl)-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium?
The IUPAC name of 5-chloro-2-(2-ethylbut-1-enyl)-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium (CID 20580468) is 5-chloro-2-(2-ethylbut-1-enyl)-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium.
What is the SMILES notation for 5-chloro-2-(2-ethylbut-1-enyl)-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium?
The canonical SMILES for 5-chloro-2-(2-ethylbut-1-enyl)-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium is CCC(=Cc1oc2ccc(Cl)cc2[n+]1CCCSOOO)CC.
What is the InChIKey of 5-chloro-2-(2-ethylbut-1-enyl)-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium?
The InChIKey is AHCJJGWDKAHMAG-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H20ClNO4S/c1-3-12(4-2)10-16-18(8-5-9-23-22-21-19)14-11-13(17)6-7-15(14)20-16/h6-7,10-11H,3-5,8-9H2,1-2H3/p+1.
What are the key properties of 5-chloro-2-(2-ethylbut-1-enyl)-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium?
5-chloro-2-(2-ethylbut-1-enyl)-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium has a molecular weight of 358.87 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-ethylbut-1-enyl)-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium is sourced from PubChem (CID 20580468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).