2-(N-[3-[4-[5-chloro-2-[(Z)-(5-chloro-2'-sulfonatospiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxoprop-1-en-2-yl]-4-formylanilino)propanoate

C35H32Cl2N4O7S3 — CID 59034867

About 2-(N-[3-[4-[5-chloro-2-[(Z)-(5-chloro-2'-sulfonatospiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxoprop-1-en-2-yl]-4-formylanilino)propanoate

2-(N-[3-[4-[5-chloro-2-[(Z)-(5-chloro-2'-sulfonatospiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxoprop-1-en-2-yl]-4-formylanilino)propanoate (PubChem CID 59034867) has the molecular formula C35H32Cl2N4O7S3 and a molecular weight of 787.77 g/mol. Its IUPAC name is 2-(N-[3-[4-[5-chloro-2-[(Z)-(5-chloro-2'-sulfonatospiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxoprop-1-en-2-yl]-4-formylanilino)propanoate.

Molecular Properties

• Compound Name: 2-(N-[3-[4-[5-chloro-2-[(Z)-(5-chloro-2'-sulfonatospiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxoprop-1-en-2-yl]-4-formylanilino)propanoate
• PubChem CID: 59034867
• Molecular Formula: C35H32Cl2N4O7S3
• Molecular Weight: 787.77 g/mol
• Exact Mass: 786.08
• IUPAC Name: 2-(N-[3-[4-[5-chloro-2-[(Z)-(5-chloro-2'-sulfonatospiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxoprop-1-en-2-yl]-4-formylanilino)propanoate
• SMILES: C=C(C(=O)NCCCC[n+]1c(/C=C2\Sc3ccc(Cl)cc3[N+]23CCC3S(=O)(=O)[O-])sc2ccc(Cl)cc21)N(c1ccc(C=O)cc1)C(C)C(=O)[O-]
• InChI: InChI=1S/C35H32Cl2N4O7S3/c1-21(40(22(2)35(44)45)26-9-5-23(20-42)6-10-26)34(43)38-14-3-4-15-39-27-17-24(36)7-11-29(27)49-31(39)19-32-41(16-13-33(41)51(46,47)48)28-18-25(37)8-12-30(28)50-32/h5-12,17-20,22,33H,1,3-4,13-16H2,2H3,(H-2,38,43,44,45,46,47,48)/b32-19-
• InChIKey: FLQZSQWQQYGBEP-MZFJOGFUSA-N
• XLogP: 5.05
• TPSA: 150.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.77
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(N-[3-[4-[5-chloro-2-[(Z)-(5-chloro-2'-sulfonatospiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxoprop-1-en-2-yl]-4-formylanilino)propanoate?

The IUPAC name of 2-(N-[3-[4-[5-chloro-2-[(Z)-(5-chloro-2'-sulfonatospiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxoprop-1-en-2-yl]-4-formylanilino)propanoate (CID 59034867) is 2-(N-[3-[4-[5-chloro-2-[(Z)-(5-chloro-2'-sulfonatospiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxoprop-1-en-2-yl]-4-formylanilino)propanoate.

What is the SMILES notation for 2-(N-[3-[4-[5-chloro-2-[(Z)-(5-chloro-2'-sulfonatospiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxoprop-1-en-2-yl]-4-formylanilino)propanoate?

The canonical SMILES for 2-(N-[3-[4-[5-chloro-2-[(Z)-(5-chloro-2'-sulfonatospiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxoprop-1-en-2-yl]-4-formylanilino)propanoate is C=C(C(=O)NCCCC[n+]1c(/C=C2\Sc3ccc(Cl)cc3[N+]23CCC3S(=O)(=O)[O-])sc2ccc(Cl)cc21)N(c1ccc(C=O)cc1)C(C)C(=O)[O-].

What is the InChIKey of 2-(N-[3-[4-[5-chloro-2-[(Z)-(5-chloro-2'-sulfonatospiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxoprop-1-en-2-yl]-4-formylanilino)propanoate?

The InChIKey is FLQZSQWQQYGBEP-MZFJOGFUSA-N. The full InChI is InChI=1S/C35H32Cl2N4O7S3/c1-21(40(22(2)35(44)45)26-9-5-23(20-42)6-10-26)34(43)38-14-3-4-15-39-27-17-24(36)7-11-29(27)49-31(39)19-32-41(16-13-33(41)51(46,47)48)28-18-25(37)8-12-30(28)50-32/h5-12,17-20,22,33H,1,3-4,13-16H2,2H3,(H-2,38,43,44,45,46,47,48)/b32-19-.

What are the key properties of 2-(N-[3-[4-[5-chloro-2-[(Z)-(5-chloro-2'-sulfonatospiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxoprop-1-en-2-yl]-4-formylanilino)propanoate?

2-(N-[3-[4-[5-chloro-2-[(Z)-(5-chloro-2'-sulfonatospiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxoprop-1-en-2-yl]-4-formylanilino)propanoate has a molecular weight of 787.77 g/mol, XLogP of 5.05, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[3-[4-[5-chloro-2-[(Z)-(5-chloro-2'-sulfonatospiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxoprop-1-en-2-yl]-4-formylanilino)propanoate is sourced from PubChem (CID 59034867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).