2-[2-[2-[1-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-ethyl-4,6-dioxo-1,3-diazinan-5-ylidene]-2-cyclopentylethylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetic acid

C30H30N4O10S3 — CID 72583528

About 2-[2-[2-[1-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-ethyl-4,6-dioxo-1,3-diazinan-5-ylidene]-2-cyclopentylethylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetic acid

2-[2-[2-[1-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-ethyl-4,6-dioxo-1,3-diazinan-5-ylidene]-2-cyclopentylethylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetic acid (PubChem CID 72583528) has the molecular formula C30H30N4O10S3 and a molecular weight of 702.79 g/mol. Its IUPAC name is 2-[2-[2-[1-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-ethyl-4,6-dioxo-1,3-diazinan-5-ylidene]-2-cyclopentylethylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[1-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-ethyl-4,6-dioxo-1,3-diazinan-5-ylidene]-2-cyclopentylethylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetic acid
• PubChem CID: 72583528
• Molecular Formula: C30H30N4O10S3
• Molecular Weight: 702.79 g/mol
• Exact Mass: 702.11
• IUPAC Name: 2-[2-[2-[1-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-ethyl-4,6-dioxo-1,3-diazinan-5-ylidene]-2-cyclopentylethylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetic acid
• SMILES: CCn1c(=O)c(=C(C=C2Sc3cc(OC)ccc3N2CC(=O)O)C2CCCC2)c(=O)n(CC(=O)O)c1=C1SC(=S)N(CC(=O)O)C1=O
• InChI: InChI=1S/C30H30N4O10S3/c1-3-31-26(25-29(43)34(14-23(39)40)30(45)47-25)33(13-22(37)38)28(42)24(27(31)41)17(15-6-4-5-7-15)11-20-32(12-21(35)36)18-9-8-16(44-2)10-19(18)46-20/h8-11,15H,3-7,12-14H2,1-2H3,(H,35,36)(H,37,38)(H,39,40)
• InChIKey: XJOHDSGSFWRJFB-UHFFFAOYSA-N
• XLogP: 1.06
• TPSA: 188.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.79
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[1-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-ethyl-4,6-dioxo-1,3-diazinan-5-ylidene]-2-cyclopentylethylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetic acid?

The IUPAC name of 2-[2-[2-[1-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-ethyl-4,6-dioxo-1,3-diazinan-5-ylidene]-2-cyclopentylethylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetic acid (CID 72583528) is 2-[2-[2-[1-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-ethyl-4,6-dioxo-1,3-diazinan-5-ylidene]-2-cyclopentylethylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetic acid.

What is the SMILES notation for 2-[2-[2-[1-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-ethyl-4,6-dioxo-1,3-diazinan-5-ylidene]-2-cyclopentylethylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetic acid?

The canonical SMILES for 2-[2-[2-[1-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-ethyl-4,6-dioxo-1,3-diazinan-5-ylidene]-2-cyclopentylethylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetic acid is CCn1c(=O)c(=C(C=C2Sc3cc(OC)ccc3N2CC(=O)O)C2CCCC2)c(=O)n(CC(=O)O)c1=C1SC(=S)N(CC(=O)O)C1=O.

What is the InChIKey of 2-[2-[2-[1-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-ethyl-4,6-dioxo-1,3-diazinan-5-ylidene]-2-cyclopentylethylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetic acid?

The InChIKey is XJOHDSGSFWRJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O10S3/c1-3-31-26(25-29(43)34(14-23(39)40)30(45)47-25)33(13-22(37)38)28(42)24(27(31)41)17(15-6-4-5-7-15)11-20-32(12-21(35)36)18-9-8-16(44-2)10-19(18)46-20/h8-11,15H,3-7,12-14H2,1-2H3,(H,35,36)(H,37,38)(H,39,40).

What are the key properties of 2-[2-[2-[1-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-ethyl-4,6-dioxo-1,3-diazinan-5-ylidene]-2-cyclopentylethylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetic acid?

2-[2-[2-[1-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-ethyl-4,6-dioxo-1,3-diazinan-5-ylidene]-2-cyclopentylethylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetic acid has a molecular weight of 702.79 g/mol, XLogP of 1.06, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[1-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-ethyl-4,6-dioxo-1,3-diazinan-5-ylidene]-2-cyclopentylethylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetic acid is sourced from PubChem (CID 72583528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).