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

C26H31N3O4S3 — CID 4281266

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

ethyl 2-[[2-[2-[(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4281266) has the molecular formula C26H31N3O4S3 and a molecular weight of 545.75 g/mol. Its IUPAC name is ethyl 2-[[2-[2-[(3-ethyl-6-methyl-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: ethyl 2-[[2-[2-[(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 4281266
• Molecular Formula: C26H31N3O4S3
• Molecular Weight: 545.75 g/mol
• Exact Mass: 545.15
• IUPAC Name: ethyl 2-[[2-[2-[(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CSCC(=O)/N=c2\sc3cc(C)ccc3n2CC)sc2c1CCC(C)C2
• InChI: InChI=1S/C26H31N3O4S3/c1-5-29-18-10-8-16(4)12-20(18)36-26(29)28-22(31)14-34-13-21(30)27-24-23(25(32)33-6-2)17-9-7-15(3)11-19(17)35-24/h8,10,12,15H,5-7,9,11,13-14H2,1-4H3,(H,27,30)/b28-26-
• InChIKey: MHPXQHVYKPNNPD-SGEDCAFJSA-N
• XLogP: 5.19
• TPSA: 89.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.75
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-[(3-ethyl-6-methyl-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 ethyl 2-[[2-[2-[(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4281266) is ethyl 2-[[2-[2-[(3-ethyl-6-methyl-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 ethyl 2-[[2-[2-[(3-ethyl-6-methyl-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 ethyl 2-[[2-[2-[(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSCC(=O)/N=c2\sc3cc(C)ccc3n2CC)sc2c1CCC(C)C2.

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

The InChIKey is MHPXQHVYKPNNPD-SGEDCAFJSA-N. The full InChI is InChI=1S/C26H31N3O4S3/c1-5-29-18-10-8-16(4)12-20(18)36-26(29)28-22(31)14-34-13-21(30)27-24-23(25(32)33-6-2)17-9-7-15(3)11-19(17)35-24/h8,10,12,15H,5-7,9,11,13-14H2,1-4H3,(H,27,30)/b28-26-.

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

ethyl 2-[[2-[2-[(3-ethyl-6-methyl-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 545.75 g/mol, XLogP of 5.19, 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-[(3-ethyl-6-methyl-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 4281266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).