methyl 2-[[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H27N3O4S3 — CID 3288816

About methyl 2-[[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3288816) has the molecular formula C24H27N3O4S3 and a molecular weight of 517.70 g/mol. Its IUPAC name is methyl 2-[[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 3288816
• Molecular Formula: C24H27N3O4S3
• Molecular Weight: 517.70 g/mol
• Exact Mass: 517.12
• IUPAC Name: methyl 2-[[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCn1/c(=N/C(=O)CSCC(=O)Nc2sc3c(c2C(=O)OC)CCC(C)C3)sc2ccccc21
• InChI: InChI=1S/C24H27N3O4S3/c1-4-27-16-7-5-6-8-17(16)34-24(27)26-20(29)13-32-12-19(28)25-22-21(23(30)31-3)15-10-9-14(2)11-18(15)33-22/h5-8,14H,4,9-13H2,1-3H3,(H,25,28)/b26-24-
• InChIKey: SZAUZMPNIGLWIR-LCUIJRPUSA-N
• XLogP: 4.49
• TPSA: 89.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.70
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3288816) is methyl 2-[[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCn1/c(=N/C(=O)CSCC(=O)Nc2sc3c(c2C(=O)OC)CCC(C)C3)sc2ccccc21.

What is the InChIKey of methyl 2-[[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is SZAUZMPNIGLWIR-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H27N3O4S3/c1-4-27-16-7-5-6-8-17(16)34-24(27)26-20(29)13-32-12-19(28)25-22-21(23(30)31-3)15-10-9-14(2)11-18(15)33-22/h5-8,14H,4,9-13H2,1-3H3,(H,25,28)/b26-24-.

What are the key properties of methyl 2-[[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl 2-[[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 517.70 g/mol, XLogP of 4.49, 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-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3288816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).