ethyl 2-[[2-[2-[(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C23H24BrN3O4S3 — CID 3689577

About ethyl 2-[[2-[2-[(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[2-[2-[(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 3689577) has the molecular formula C23H24BrN3O4S3 and a molecular weight of 582.57 g/mol. Its IUPAC name is ethyl 2-[[2-[2-[(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[2-[(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 3689577
• Molecular Formula: C23H24BrN3O4S3
• Molecular Weight: 582.57 g/mol
• Exact Mass: 581.01
• IUPAC Name: ethyl 2-[[2-[2-[(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CSCC(=O)/N=c2\sc3cc(Br)ccc3n2CC)sc2c1CCC2
• InChI: InChI=1S/C23H24BrN3O4S3/c1-3-27-15-9-8-13(24)10-17(15)34-23(27)26-19(29)12-32-11-18(28)25-21-20(22(30)31-4-2)14-6-5-7-16(14)33-21/h8-10H,3-7,11-12H2,1-2H3,(H,25,28)/b26-23-
• InChIKey: IRXRQYCKYLEXAH-RWEWTDSWSA-N
• XLogP: 5.01
• TPSA: 89.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.57
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-[(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[2-[(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 3689577) is ethyl 2-[[2-[2-[(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[2-[(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[2-[(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSCC(=O)/N=c2\sc3cc(Br)ccc3n2CC)sc2c1CCC2.

What is the InChIKey of ethyl 2-[[2-[2-[(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The InChIKey is IRXRQYCKYLEXAH-RWEWTDSWSA-N. The full InChI is InChI=1S/C23H24BrN3O4S3/c1-3-27-15-9-8-13(24)10-17(15)34-23(27)26-19(29)12-32-11-18(28)25-21-20(22(30)31-4-2)14-6-5-7-16(14)33-21/h8-10H,3-7,11-12H2,1-2H3,(H,25,28)/b26-23-.

What are the key properties of ethyl 2-[[2-[2-[(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

ethyl 2-[[2-[2-[(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 582.57 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[2-[(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 3689577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).