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

C24H22ClN3O4S3 — CID 4127483

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

methyl 2-[[2-[2-[(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4127483) has the molecular formula C24H22ClN3O4S3 and a molecular weight of 548.11 g/mol. Its IUPAC name is methyl 2-[[2-[2-[(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[2-[(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 4127483
• Molecular Formula: C24H22ClN3O4S3
• Molecular Weight: 548.11 g/mol
• Exact Mass: 547.05
• IUPAC Name: methyl 2-[[2-[2-[(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: C#CCn1/c(=N/C(=O)CSCC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)sc2cc(Cl)ccc21
• InChI: InChI=1S/C24H22ClN3O4S3/c1-3-10-28-16-9-8-14(25)11-18(16)35-24(28)27-20(30)13-33-12-19(29)26-22-21(23(31)32-2)15-6-4-5-7-17(15)34-22/h1,8-9,11H,4-7,10,12-13H2,2H3,(H,26,29)/b27-24-
• InChIKey: PYMYQVARTZHFHE-PNHLSOANSA-N
• XLogP: 4.52
• TPSA: 89.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.11
LogP ≤ 5	4.52
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-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[2-[(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4127483) is methyl 2-[[2-[2-[(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[2-[2-[(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is C#CCn1/c(=N/C(=O)CSCC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)sc2cc(Cl)ccc21.

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

The InChIKey is PYMYQVARTZHFHE-PNHLSOANSA-N. The full InChI is InChI=1S/C24H22ClN3O4S3/c1-3-10-28-16-9-8-14(25)11-18(16)35-24(28)27-20(30)13-33-12-19(29)26-22-21(23(31)32-2)15-6-4-5-7-17(15)34-22/h1,8-9,11H,4-7,10,12-13H2,2H3,(H,26,29)/b27-24-.

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

methyl 2-[[2-[2-[(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 548.11 g/mol, XLogP of 4.52, 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-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4127483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).