2-[(2E,5E)-5-[3-(carboxymethyl)-5-[2-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-methyl-2,4-dioxo-1,3-oxazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid

C25H20N4O9S3 — CID 70791347

IUPAC2-[(2E,5E)-5-[3-(carboxymethyl)-5-[2-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-methyl-2,4-dioxo-1,3-oxazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1ccc2c(c1)N(C)C(=CC=c1s/c(=c3/s/c(=C4/OC(=O)N(C)C4=O)n(CC(=O)O)c3=O)n(CC(=O)O)c1=O)S2
InChIInChI=1S/C25H20N4O9S3/c1-11-4-5-13-12(8-11)26(2)15(39-13)7-6-14-20(34)28(9-16(30)31)24(40-14)19-22(36)29(10-17(32)33)23(41-19)18-21(35)27(3)25(37)38-18/h4-8H,9-10H2,1-3H3,(H,30,31)(H,32,33)/b14-6?,15-7?,23-18+,24-19+
InChIKeyCNDHDGWETOWXNE-BCYHNYFCSA-N
MW616.66 g/mol
LogP0.48
Rot. Bonds5

About 2-[(2E,5E)-5-[3-(carboxymethyl)-5-[2-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-methyl-2,4-dioxo-1,3-oxazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid

2-[(2E,5E)-5-[3-(carboxymethyl)-5-[2-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-methyl-2,4-dioxo-1,3-oxazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 70791347) has the molecular formula C25H20N4O9S3 and a molecular weight of 616.66 g/mol. Its IUPAC name is 2-[(2E,5E)-5-[3-(carboxymethyl)-5-[2-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-methyl-2,4-dioxo-1,3-oxazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E,5E)-5-[3-(carboxymethyl)-5-[2-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-methyl-2,4-dioxo-1,3-oxazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID70791347
Molecular FormulaC25H20N4O9S3
Molecular Weight616.66 g/mol
Exact Mass616.04
IUPAC Name2-[(2E,5E)-5-[3-(carboxymethyl)-5-[2-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-methyl-2,4-dioxo-1,3-oxazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1ccc2c(c1)N(C)C(=CC=c1s/c(=c3/s/c(=C4/OC(=O)N(C)C4=O)n(CC(=O)O)c3=O)n(CC(=O)O)c1=O)S2
InChIInChI=1S/C25H20N4O9S3/c1-11-4-5-13-12(8-11)26(2)15(39-13)7-6-14-20(34)28(9-16(30)31)24(40-14)19-22(36)29(10-17(32)33)23(41-19)18-21(35)27(3)25(37)38-18/h4-8H,9-10H2,1-3H3,(H,30,31)(H,32,33)/b14-6?,15-7?,23-18+,24-19+
InChIKeyCNDHDGWETOWXNE-BCYHNYFCSA-N
XLogP0.48
TPSA168.45 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.66
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 2-[(2E,5E)-5-[3-(carboxymethyl)-5-[2-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-methyl-2,4-dioxo-1,3-oxazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,5E)-5-[3-(carboxymethyl)-5-[2-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-methyl-2,4-dioxo-1,3-oxazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(2E,5E)-5-[3-(carboxymethyl)-5-[2-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-methyl-2,4-dioxo-1,3-oxazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid (CID 70791347) is 2-[(2E,5E)-5-[3-(carboxymethyl)-5-[2-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-methyl-2,4-dioxo-1,3-oxazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(2E,5E)-5-[3-(carboxymethyl)-5-[2-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-methyl-2,4-dioxo-1,3-oxazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(2E,5E)-5-[3-(carboxymethyl)-5-[2-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-methyl-2,4-dioxo-1,3-oxazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid is Cc1ccc2c(c1)N(C)C(=CC=c1s/c(=c3/s/c(=C4/OC(=O)N(C)C4=O)n(CC(=O)O)c3=O)n(CC(=O)O)c1=O)S2.
What is the InChIKey of 2-[(2E,5E)-5-[3-(carboxymethyl)-5-[2-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-methyl-2,4-dioxo-1,3-oxazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is CNDHDGWETOWXNE-BCYHNYFCSA-N. The full InChI is InChI=1S/C25H20N4O9S3/c1-11-4-5-13-12(8-11)26(2)15(39-13)7-6-14-20(34)28(9-16(30)31)24(40-14)19-22(36)29(10-17(32)33)23(41-19)18-21(35)27(3)25(37)38-18/h4-8H,9-10H2,1-3H3,(H,30,31)(H,32,33)/b14-6?,15-7?,23-18+,24-19+.
What are the key properties of 2-[(2E,5E)-5-[3-(carboxymethyl)-5-[2-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-methyl-2,4-dioxo-1,3-oxazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid?
2-[(2E,5E)-5-[3-(carboxymethyl)-5-[2-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-methyl-2,4-dioxo-1,3-oxazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 616.66 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,5E)-5-[3-(carboxymethyl)-5-[2-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-methyl-2,4-dioxo-1,3-oxazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 70791347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).