methyl 2-[[2-[2-[(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C25H24FN3O4S3 — CID 4111508

About methyl 2-[[2-[2-[(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

methyl 2-[[2-[2-[(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 4111508) has the molecular formula C25H24FN3O4S3 and a molecular weight of 545.68 g/mol. Its IUPAC name is methyl 2-[[2-[2-[(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[2-[(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• PubChem CID: 4111508
• Molecular Formula: C25H24FN3O4S3
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.09
• IUPAC Name: methyl 2-[[2-[2-[(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• SMILES: C#CCn1/c(=N/C(=O)CSCC(=O)Nc2sc3c(c2C(=O)OC)CCCCC3)sc2cc(F)ccc21
• InChI: InChI=1S/C25H24FN3O4S3/c1-3-11-29-17-10-9-15(26)12-19(17)36-25(29)28-21(31)14-34-13-20(30)27-23-22(24(32)33-2)16-7-5-4-6-8-18(16)35-23/h1,9-10,12H,4-8,11,13-14H2,2H3,(H,27,30)/b28-25-
• InChIKey: PIVDMSFLJYLRGR-FVDSYPCUSA-N
• XLogP: 4.39
• TPSA: 89.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-[(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[2-[(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 4111508) is methyl 2-[[2-[2-[(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[2-[2-[(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[2-[2-[(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is C#CCn1/c(=N/C(=O)CSCC(=O)Nc2sc3c(c2C(=O)OC)CCCCC3)sc2cc(F)ccc21.

What is the InChIKey of methyl 2-[[2-[2-[(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The InChIKey is PIVDMSFLJYLRGR-FVDSYPCUSA-N. The full InChI is InChI=1S/C25H24FN3O4S3/c1-3-11-29-17-10-9-15(26)12-19(17)36-25(29)28-21(31)14-34-13-20(30)27-23-22(24(32)33-2)16-7-5-4-6-8-18(16)35-23/h1,9-10,12H,4-8,11,13-14H2,2H3,(H,27,30)/b28-25-.

What are the key properties of methyl 2-[[2-[2-[(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

methyl 2-[[2-[2-[(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 545.68 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[2-[(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4111508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).