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

C22H22N4O6S3 — CID 4281269

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

methyl 2-[[2-[2-[(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4281269) has the molecular formula C22H22N4O6S3 and a molecular weight of 534.64 g/mol. Its IUPAC name is methyl 2-[[2-[2-[(3-methyl-6-nitro-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-[(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 4281269
• Molecular Formula: C22H22N4O6S3
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.07
• IUPAC Name: methyl 2-[[2-[2-[(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)CSCC(=O)/N=c2\sc3cc([N+](=O)[O-])ccc3n2C)sc2c1CCCC2
• InChI: InChI=1S/C22H22N4O6S3/c1-25-14-8-7-12(26(30)31)9-16(14)35-22(25)24-18(28)11-33-10-17(27)23-20-19(21(29)32-2)13-5-3-4-6-15(13)34-20/h7-9H,3-6,10-11H2,1-2H3,(H,23,27)/b24-22-
• InChIKey: SUXHZKSSKQUNHS-GYHWCHFESA-N
• XLogP: 3.67
• TPSA: 132.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-[(3-methyl-6-nitro-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-[(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4281269) is methyl 2-[[2-[2-[(3-methyl-6-nitro-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-[(3-methyl-6-nitro-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-[(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSCC(=O)/N=c2\sc3cc([N+](=O)[O-])ccc3n2C)sc2c1CCCC2.

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

The InChIKey is SUXHZKSSKQUNHS-GYHWCHFESA-N. The full InChI is InChI=1S/C22H22N4O6S3/c1-25-14-8-7-12(26(30)31)9-16(14)35-22(25)24-18(28)11-33-10-17(27)23-20-19(21(29)32-2)13-5-3-4-6-15(13)34-20/h7-9H,3-6,10-11H2,1-2H3,(H,23,27)/b24-22-.

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

methyl 2-[[2-[2-[(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 534.64 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[2-[(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4281269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).