2-[4-[12-chloro-11-[(2,5-dihydroxypyrrol-1-yl)methyl]-5,5-dioxo-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl]acetic acid

C23H19ClN2O6S2 — CID 90893368

IUPAC2-[4-[12-chloro-11-[(2,5-dihydroxypyrrol-1-yl)methyl]-5,5-dioxo-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2c(Cl)c(Cn3c(O)ccc3O)nc3sc4c(c23)CCS(=O)(=O)C4)cc1
InChIInChI=1S/C23H19ClN2O6S2/c24-22-15(10-26-17(27)5-6-18(26)28)25-23-21(14-7-8-34(31,32)11-16(14)33-23)20(22)13-3-1-12(2-4-13)9-19(29)30/h1-6,27-28H,7-11H2,(H,29,30)
InChIKeyWKKIKTNRJPPWOW-UHFFFAOYSA-N
MW519.00 g/mol
LogP3.98
Rot. Bonds5

About 2-[4-[12-chloro-11-[(2,5-dihydroxypyrrol-1-yl)methyl]-5,5-dioxo-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl]acetic acid

2-[4-[12-chloro-11-[(2,5-dihydroxypyrrol-1-yl)methyl]-5,5-dioxo-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl]acetic acid (PubChem CID 90893368) has the molecular formula C23H19ClN2O6S2 and a molecular weight of 519.00 g/mol. Its IUPAC name is 2-[4-[12-chloro-11-[(2,5-dihydroxypyrrol-1-yl)methyl]-5,5-dioxo-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[12-chloro-11-[(2,5-dihydroxypyrrol-1-yl)methyl]-5,5-dioxo-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl]acetic acid
PubChem CID90893368
Molecular FormulaC23H19ClN2O6S2
Molecular Weight519.00 g/mol
Exact Mass518.04
IUPAC Name2-[4-[12-chloro-11-[(2,5-dihydroxypyrrol-1-yl)methyl]-5,5-dioxo-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2c(Cl)c(Cn3c(O)ccc3O)nc3sc4c(c23)CCS(=O)(=O)C4)cc1
InChIInChI=1S/C23H19ClN2O6S2/c24-22-15(10-26-17(27)5-6-18(26)28)25-23-21(14-7-8-34(31,32)11-16(14)33-23)20(22)13-3-1-12(2-4-13)9-19(29)30/h1-6,27-28H,7-11H2,(H,29,30)
InChIKeyWKKIKTNRJPPWOW-UHFFFAOYSA-N
XLogP3.98
TPSA129.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.00
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-[12-chloro-11-[(2,5-dihydroxypyrrol-1-yl)methyl]-5,5-dioxo-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[12-chloro-11-[(2,5-dihydroxypyrrol-1-yl)methyl]-5,5-dioxo-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[12-chloro-11-[(2,5-dihydroxypyrrol-1-yl)methyl]-5,5-dioxo-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl]acetic acid (CID 90893368) is 2-[4-[12-chloro-11-[(2,5-dihydroxypyrrol-1-yl)methyl]-5,5-dioxo-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[12-chloro-11-[(2,5-dihydroxypyrrol-1-yl)methyl]-5,5-dioxo-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[12-chloro-11-[(2,5-dihydroxypyrrol-1-yl)methyl]-5,5-dioxo-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl]acetic acid is O=C(O)Cc1ccc(-c2c(Cl)c(Cn3c(O)ccc3O)nc3sc4c(c23)CCS(=O)(=O)C4)cc1.
What is the InChIKey of 2-[4-[12-chloro-11-[(2,5-dihydroxypyrrol-1-yl)methyl]-5,5-dioxo-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl]acetic acid?
The InChIKey is WKKIKTNRJPPWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O6S2/c24-22-15(10-26-17(27)5-6-18(26)28)25-23-21(14-7-8-34(31,32)11-16(14)33-23)20(22)13-3-1-12(2-4-13)9-19(29)30/h1-6,27-28H,7-11H2,(H,29,30).
What are the key properties of 2-[4-[12-chloro-11-[(2,5-dihydroxypyrrol-1-yl)methyl]-5,5-dioxo-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl]acetic acid?
2-[4-[12-chloro-11-[(2,5-dihydroxypyrrol-1-yl)methyl]-5,5-dioxo-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl]acetic acid has a molecular weight of 519.00 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[12-chloro-11-[(2,5-dihydroxypyrrol-1-yl)methyl]-5,5-dioxo-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl]acetic acid is sourced from PubChem (CID 90893368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).