5-chloro-2-[5-[(E)-(3,8-dioxo-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-trien-4-ylidene)methyl]furan-2-yl]benzoic acid

C24H15ClN2O5S2 — CID 5292487

IUPAC5-chloro-2-[5-[(E)-(3,8-dioxo-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-trien-4-ylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1-c1ccc(/C=c2/sc3nc(=O)c4c5c(sc4n3c2=O)CCCC5)o1
InChIInChI=1S/C24H15ClN2O5S2/c25-11-5-7-13(15(9-11)23(30)31)16-8-6-12(32-16)10-18-21(29)27-22-19(20(28)26-24(27)34-18)14-3-1-2-4-17(14)33-22/h5-10H,1-4H2,(H,30,31)/b18-10+
InChIKeyGMZMCGWDPXYCHY-VCHYOVAHSA-N
MW510.98 g/mol
LogP4.37
Rot. Bonds3

About 5-chloro-2-[5-[(E)-(3,8-dioxo-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-trien-4-ylidene)methyl]furan-2-yl]benzoic acid

5-chloro-2-[5-[(E)-(3,8-dioxo-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-trien-4-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 5292487) has the molecular formula C24H15ClN2O5S2 and a molecular weight of 510.98 g/mol. Its IUPAC name is 5-chloro-2-[5-[(E)-(3,8-dioxo-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-trien-4-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[5-[(E)-(3,8-dioxo-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-trien-4-ylidene)methyl]furan-2-yl]benzoic acid
PubChem CID5292487
Molecular FormulaC24H15ClN2O5S2
Molecular Weight510.98 g/mol
Exact Mass510.01
IUPAC Name5-chloro-2-[5-[(E)-(3,8-dioxo-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-trien-4-ylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1-c1ccc(/C=c2/sc3nc(=O)c4c5c(sc4n3c2=O)CCCC5)o1
InChIInChI=1S/C24H15ClN2O5S2/c25-11-5-7-13(15(9-11)23(30)31)16-8-6-12(32-16)10-18-21(29)27-22-19(20(28)26-24(27)34-18)14-3-1-2-4-17(14)33-22/h5-10H,1-4H2,(H,30,31)/b18-10+
InChIKeyGMZMCGWDPXYCHY-VCHYOVAHSA-N
XLogP4.37
TPSA101.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.98
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-chloro-2-[5-[(E)-(3,8-dioxo-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-trien-4-ylidene)methyl]furan-2-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[5-[(E)-(3,8-dioxo-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-trien-4-ylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 5-chloro-2-[5-[(E)-(3,8-dioxo-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-trien-4-ylidene)methyl]furan-2-yl]benzoic acid (CID 5292487) is 5-chloro-2-[5-[(E)-(3,8-dioxo-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-trien-4-ylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 5-chloro-2-[5-[(E)-(3,8-dioxo-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-trien-4-ylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 5-chloro-2-[5-[(E)-(3,8-dioxo-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-trien-4-ylidene)methyl]furan-2-yl]benzoic acid is O=C(O)c1cc(Cl)ccc1-c1ccc(/C=c2/sc3nc(=O)c4c5c(sc4n3c2=O)CCCC5)o1.
What is the InChIKey of 5-chloro-2-[5-[(E)-(3,8-dioxo-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-trien-4-ylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is GMZMCGWDPXYCHY-VCHYOVAHSA-N. The full InChI is InChI=1S/C24H15ClN2O5S2/c25-11-5-7-13(15(9-11)23(30)31)16-8-6-12(32-16)10-18-21(29)27-22-19(20(28)26-24(27)34-18)14-3-1-2-4-17(14)33-22/h5-10H,1-4H2,(H,30,31)/b18-10+.
What are the key properties of 5-chloro-2-[5-[(E)-(3,8-dioxo-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-trien-4-ylidene)methyl]furan-2-yl]benzoic acid?
5-chloro-2-[5-[(E)-(3,8-dioxo-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-trien-4-ylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 510.98 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[5-[(E)-(3,8-dioxo-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-trien-4-ylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 5292487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).