4-[(2Z)-5-methoxycarbonyl-2-[(2E)-2-[3-[(E)-2-[5-methoxycarbonyl-3-(4-methylsulfonylazanidyl-4-oxobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butanoyl-methylsulfonylazanide

C49H48N5O10S4- — CID 135978861

About 4-[(2Z)-5-methoxycarbonyl-2-[(2E)-2-[3-[(E)-2-[5-methoxycarbonyl-3-(4-methylsulfonylazanidyl-4-oxobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butanoyl-methylsulfonylazanide

4-[(2Z)-5-methoxycarbonyl-2-[(2E)-2-[3-[(E)-2-[5-methoxycarbonyl-3-(4-methylsulfonylazanidyl-4-oxobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butanoyl-methylsulfonylazanide (PubChem CID 135978861) has the molecular formula C49H48N5O10S4- and a molecular weight of 995.22 g/mol. Its IUPAC name is 4-[(2Z)-5-methoxycarbonyl-2-[(2E)-2-[3-[(E)-2-[5-methoxycarbonyl-3-(4-methylsulfonylazanidyl-4-oxobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butanoyl-methylsulfonylazanide.

Molecular Properties

• Compound Name: 4-[(2Z)-5-methoxycarbonyl-2-[(2E)-2-[3-[(E)-2-[5-methoxycarbonyl-3-(4-methylsulfonylazanidyl-4-oxobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butanoyl-methylsulfonylazanide
• PubChem CID: 135978861
• Molecular Formula: C49H48N5O10S4-
• Molecular Weight: 995.22 g/mol
• Exact Mass: 994.23
• IUPAC Name: 4-[(2Z)-5-methoxycarbonyl-2-[(2E)-2-[3-[(E)-2-[5-methoxycarbonyl-3-(4-methylsulfonylazanidyl-4-oxobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butanoyl-methylsulfonylazanide
• SMILES: COC(=O)c1ccc2c(c1)N(CCCC(=O)[N-]S(C)(=O)=O)/C(=C/C=C1\CCC(/C=C/c3sc4ccc(C(=O)OC)cc4[n+]3CCCC(=O)[N-]S(C)(=O)=O)=C1N(c1ccccc1)c1ccccc1)S2
• InChI: InChI=1S/C49H49N5O10S4/c1-63-48(57)35-21-25-41-39(31-35)52(29-11-17-43(55)50-67(3,59)60)45(65-41)27-23-33-19-20-34(47(33)54(37-13-7-5-8-14-37)38-15-9-6-10-16-38)24-28-46-53(30-12-18-44(56)51-68(4,61)62)40-32-36(49(58)64-2)22-26-42(40)66-46/h5-10,13-16,21-28,31-32H,11-12,17-20,29-30H2,1-4H3,(H-,50,51,55,56)/p-1
• InChIKey: MCFYDJPBOWFBID-UHFFFAOYSA-M
• XLogP: 9.32
• TPSA: 193.58 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.22
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-5-methoxycarbonyl-2-[(2E)-2-[3-[(E)-2-[5-methoxycarbonyl-3-(4-methylsulfonylazanidyl-4-oxobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butanoyl-methylsulfonylazanide?

The IUPAC name of 4-[(2Z)-5-methoxycarbonyl-2-[(2E)-2-[3-[(E)-2-[5-methoxycarbonyl-3-(4-methylsulfonylazanidyl-4-oxobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butanoyl-methylsulfonylazanide (CID 135978861) is 4-[(2Z)-5-methoxycarbonyl-2-[(2E)-2-[3-[(E)-2-[5-methoxycarbonyl-3-(4-methylsulfonylazanidyl-4-oxobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butanoyl-methylsulfonylazanide.

What is the SMILES notation for 4-[(2Z)-5-methoxycarbonyl-2-[(2E)-2-[3-[(E)-2-[5-methoxycarbonyl-3-(4-methylsulfonylazanidyl-4-oxobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butanoyl-methylsulfonylazanide?

The canonical SMILES for 4-[(2Z)-5-methoxycarbonyl-2-[(2E)-2-[3-[(E)-2-[5-methoxycarbonyl-3-(4-methylsulfonylazanidyl-4-oxobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butanoyl-methylsulfonylazanide is COC(=O)c1ccc2c(c1)N(CCCC(=O)[N-]S(C)(=O)=O)/C(=C/C=C1\CCC(/C=C/c3sc4ccc(C(=O)OC)cc4[n+]3CCCC(=O)[N-]S(C)(=O)=O)=C1N(c1ccccc1)c1ccccc1)S2.

What is the InChIKey of 4-[(2Z)-5-methoxycarbonyl-2-[(2E)-2-[3-[(E)-2-[5-methoxycarbonyl-3-(4-methylsulfonylazanidyl-4-oxobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butanoyl-methylsulfonylazanide?

The InChIKey is MCFYDJPBOWFBID-UHFFFAOYSA-M. The full InChI is InChI=1S/C49H49N5O10S4/c1-63-48(57)35-21-25-41-39(31-35)52(29-11-17-43(55)50-67(3,59)60)45(65-41)27-23-33-19-20-34(47(33)54(37-13-7-5-8-14-37)38-15-9-6-10-16-38)24-28-46-53(30-12-18-44(56)51-68(4,61)62)40-32-36(49(58)64-2)22-26-42(40)66-46/h5-10,13-16,21-28,31-32H,11-12,17-20,29-30H2,1-4H3,(H-,50,51,55,56)/p-1.

What are the key properties of 4-[(2Z)-5-methoxycarbonyl-2-[(2E)-2-[3-[(E)-2-[5-methoxycarbonyl-3-(4-methylsulfonylazanidyl-4-oxobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butanoyl-methylsulfonylazanide?

4-[(2Z)-5-methoxycarbonyl-2-[(2E)-2-[3-[(E)-2-[5-methoxycarbonyl-3-(4-methylsulfonylazanidyl-4-oxobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butanoyl-methylsulfonylazanide has a molecular weight of 995.22 g/mol, XLogP of 9.32, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2Z)-5-methoxycarbonyl-2-[(2E)-2-[3-[(E)-2-[5-methoxycarbonyl-3-(4-methylsulfonylazanidyl-4-oxobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butanoyl-methylsulfonylazanide is sourced from PubChem (CID 135978861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).