13-[(2-chloro-1,3-thiazol-5-yl)methyl]-12-hydroxy-11-phenyl-5-thia-9-aza-13-azoniatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaen-10-one

C20H13ClN3O2S2+ — CID 70799629

IUPAC13-[(2-chloro-1,3-thiazol-5-yl)methyl]-12-hydroxy-11-phenyl-5-thia-9-aza-13-azoniatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaen-10-one
SMILESO=c1c(-c2ccccc2)c(O)[n+](Cc2cnc(Cl)s2)c2c3ccsc3ccn12
InChIInChI=1S/C20H12ClN3O2S2/c21-20-22-10-13(28-20)11-24-17-14-7-9-27-15(14)6-8-23(17)18(25)16(19(24)26)12-4-2-1-3-5-12/h1-10H,11H2/p+1
InChIKeyKOPNUDUESZGJSI-UHFFFAOYSA-O
MW426.93 g/mol
LogP4.33
Rot. Bonds3

About 13-[(2-chloro-1,3-thiazol-5-yl)methyl]-12-hydroxy-11-phenyl-5-thia-9-aza-13-azoniatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaen-10-one

13-[(2-chloro-1,3-thiazol-5-yl)methyl]-12-hydroxy-11-phenyl-5-thia-9-aza-13-azoniatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaen-10-one (PubChem CID 70799629) has the molecular formula C20H13ClN3O2S2+ and a molecular weight of 426.93 g/mol. Its IUPAC name is 13-[(2-chloro-1,3-thiazol-5-yl)methyl]-12-hydroxy-11-phenyl-5-thia-9-aza-13-azoniatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaen-10-one.

Molecular Properties

Compound Name13-[(2-chloro-1,3-thiazol-5-yl)methyl]-12-hydroxy-11-phenyl-5-thia-9-aza-13-azoniatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaen-10-one
PubChem CID70799629
Molecular FormulaC20H13ClN3O2S2+
Molecular Weight426.93 g/mol
Exact Mass426.01
IUPAC Name13-[(2-chloro-1,3-thiazol-5-yl)methyl]-12-hydroxy-11-phenyl-5-thia-9-aza-13-azoniatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaen-10-one
SMILESO=c1c(-c2ccccc2)c(O)[n+](Cc2cnc(Cl)s2)c2c3ccsc3ccn12
InChIInChI=1S/C20H12ClN3O2S2/c21-20-22-10-13(28-20)11-24-17-14-7-9-27-15(14)6-8-23(17)18(25)16(19(24)26)12-4-2-1-3-5-12/h1-10H,11H2/p+1
InChIKeyKOPNUDUESZGJSI-UHFFFAOYSA-O
XLogP4.33
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13-[(2-chloro-1,3-thiazol-5-yl)methyl]-12-hydroxy-11-phenyl-5-thia-9-aza-13-azoniatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaen-10-one?
The IUPAC name of 13-[(2-chloro-1,3-thiazol-5-yl)methyl]-12-hydroxy-11-phenyl-5-thia-9-aza-13-azoniatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaen-10-one (CID 70799629) is 13-[(2-chloro-1,3-thiazol-5-yl)methyl]-12-hydroxy-11-phenyl-5-thia-9-aza-13-azoniatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaen-10-one.
What is the SMILES notation for 13-[(2-chloro-1,3-thiazol-5-yl)methyl]-12-hydroxy-11-phenyl-5-thia-9-aza-13-azoniatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaen-10-one?
The canonical SMILES for 13-[(2-chloro-1,3-thiazol-5-yl)methyl]-12-hydroxy-11-phenyl-5-thia-9-aza-13-azoniatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaen-10-one is O=c1c(-c2ccccc2)c(O)[n+](Cc2cnc(Cl)s2)c2c3ccsc3ccn12.
What is the InChIKey of 13-[(2-chloro-1,3-thiazol-5-yl)methyl]-12-hydroxy-11-phenyl-5-thia-9-aza-13-azoniatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaen-10-one?
The InChIKey is KOPNUDUESZGJSI-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H12ClN3O2S2/c21-20-22-10-13(28-20)11-24-17-14-7-9-27-15(14)6-8-23(17)18(25)16(19(24)26)12-4-2-1-3-5-12/h1-10H,11H2/p+1.
What are the key properties of 13-[(2-chloro-1,3-thiazol-5-yl)methyl]-12-hydroxy-11-phenyl-5-thia-9-aza-13-azoniatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaen-10-one?
13-[(2-chloro-1,3-thiazol-5-yl)methyl]-12-hydroxy-11-phenyl-5-thia-9-aza-13-azoniatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaen-10-one has a molecular weight of 426.93 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(2-chloro-1,3-thiazol-5-yl)methyl]-12-hydroxy-11-phenyl-5-thia-9-aza-13-azoniatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaen-10-one is sourced from PubChem (CID 70799629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).