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

C26H30ClN3O5S3 — CID 4189877

About methyl 2-[[2-[2-[[6-chloro-3-(2-ethoxyethyl)-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-[[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4189877) has the molecular formula C26H30ClN3O5S3 and a molecular weight of 596.20 g/mol. Its IUPAC name is methyl 2-[[2-[2-[[6-chloro-3-(2-ethoxyethyl)-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-[[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 4189877
• Molecular Formula: C26H30ClN3O5S3
• Molecular Weight: 596.20 g/mol
• Exact Mass: 595.10
• IUPAC Name: methyl 2-[[2-[2-[[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOCCn1/c(=N/C(=O)CSCC(=O)Nc2sc3c(c2C(=O)OC)CCC(C)C3)sc2cc(Cl)ccc21
• InChI: InChI=1S/C26H30ClN3O5S3/c1-4-35-10-9-30-18-8-6-16(27)12-20(18)38-26(30)29-22(32)14-36-13-21(31)28-24-23(25(33)34-3)17-7-5-15(2)11-19(17)37-24/h6,8,12,15H,4-5,7,9-11,13-14H2,1-3H3,(H,28,31)/b29-26-
• InChIKey: HDNHCXMYAXDCMD-WCTVFOPTSA-N
• XLogP: 5.16
• TPSA: 98.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.20
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-[[6-chloro-3-(2-ethoxyethyl)-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-[[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4189877) is methyl 2-[[2-[2-[[6-chloro-3-(2-ethoxyethyl)-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-[[6-chloro-3-(2-ethoxyethyl)-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-[[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOCCn1/c(=N/C(=O)CSCC(=O)Nc2sc3c(c2C(=O)OC)CCC(C)C3)sc2cc(Cl)ccc21.

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

The InChIKey is HDNHCXMYAXDCMD-WCTVFOPTSA-N. The full InChI is InChI=1S/C26H30ClN3O5S3/c1-4-35-10-9-30-18-8-6-16(27)12-20(18)38-26(30)29-22(32)14-36-13-21(31)28-24-23(25(33)34-3)17-7-5-15(2)11-19(17)37-24/h6,8,12,15H,4-5,7,9-11,13-14H2,1-3H3,(H,28,31)/b29-26-.

What are the key properties of methyl 2-[[2-[2-[[6-chloro-3-(2-ethoxyethyl)-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-[[6-chloro-3-(2-ethoxyethyl)-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 596.20 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[2-[[6-chloro-3-(2-ethoxyethyl)-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 4189877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).