2-(N-[2-[[5-chloro-2-[(Z)-[5-chloro-3-(sulfonatomethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-2-oxoethyl]-4-formylanilino)propanoate

C29H23Cl2N4O7S3- — CID 22943013

About 2-(N-[2-[[5-chloro-2-[(Z)-[5-chloro-3-(sulfonatomethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-2-oxoethyl]-4-formylanilino)propanoate

2-(N-[2-[[5-chloro-2-[(Z)-[5-chloro-3-(sulfonatomethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-2-oxoethyl]-4-formylanilino)propanoate (PubChem CID 22943013) has the molecular formula C29H23Cl2N4O7S3- and a molecular weight of 706.63 g/mol. Its IUPAC name is 2-(N-[2-[[5-chloro-2-[(Z)-[5-chloro-3-(sulfonatomethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-2-oxoethyl]-4-formylanilino)propanoate.

Molecular Properties

• Compound Name: 2-(N-[2-[[5-chloro-2-[(Z)-[5-chloro-3-(sulfonatomethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-2-oxoethyl]-4-formylanilino)propanoate
• PubChem CID: 22943013
• Molecular Formula: C29H23Cl2N4O7S3-
• Molecular Weight: 706.63 g/mol
• Exact Mass: 705.01
• IUPAC Name: 2-(N-[2-[[5-chloro-2-[(Z)-[5-chloro-3-(sulfonatomethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-2-oxoethyl]-4-formylanilino)propanoate
• SMILES: CC(C(=O)[O-])N(CC(=O)NC[n+]1c(/C=C2\Sc3ccc(Cl)cc3N2CS(=O)(=O)[O-])sc2ccc(Cl)cc21)c1ccc(C=O)cc1
• InChI: InChI=1S/C29H24Cl2N4O7S3/c1-17(29(38)39)33(21-6-2-18(14-36)3-7-21)13-26(37)32-15-34-22-10-19(30)4-8-24(22)43-27(34)12-28-35(16-45(40,41)42)23-11-20(31)5-9-25(23)44-28/h2-12,14,17H,13,15-16H2,1H3,(H2-,32,37,38,39,40,41,42)/p-1
• InChIKey: TWGOIBSSAPYRTH-UHFFFAOYSA-M
• XLogP: 3.44
• TPSA: 153.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.63
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-[[5-chloro-2-[(Z)-[5-chloro-3-(sulfonatomethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-2-oxoethyl]-4-formylanilino)propanoate?

The IUPAC name of 2-(N-[2-[[5-chloro-2-[(Z)-[5-chloro-3-(sulfonatomethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-2-oxoethyl]-4-formylanilino)propanoate (CID 22943013) is 2-(N-[2-[[5-chloro-2-[(Z)-[5-chloro-3-(sulfonatomethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-2-oxoethyl]-4-formylanilino)propanoate.

What is the SMILES notation for 2-(N-[2-[[5-chloro-2-[(Z)-[5-chloro-3-(sulfonatomethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-2-oxoethyl]-4-formylanilino)propanoate?

The canonical SMILES for 2-(N-[2-[[5-chloro-2-[(Z)-[5-chloro-3-(sulfonatomethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-2-oxoethyl]-4-formylanilino)propanoate is CC(C(=O)[O-])N(CC(=O)NC[n+]1c(/C=C2\Sc3ccc(Cl)cc3N2CS(=O)(=O)[O-])sc2ccc(Cl)cc21)c1ccc(C=O)cc1.

What is the InChIKey of 2-(N-[2-[[5-chloro-2-[(Z)-[5-chloro-3-(sulfonatomethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-2-oxoethyl]-4-formylanilino)propanoate?

The InChIKey is TWGOIBSSAPYRTH-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H24Cl2N4O7S3/c1-17(29(38)39)33(21-6-2-18(14-36)3-7-21)13-26(37)32-15-34-22-10-19(30)4-8-24(22)43-27(34)12-28-35(16-45(40,41)42)23-11-20(31)5-9-25(23)44-28/h2-12,14,17H,13,15-16H2,1H3,(H2-,32,37,38,39,40,41,42)/p-1.

What are the key properties of 2-(N-[2-[[5-chloro-2-[(Z)-[5-chloro-3-(sulfonatomethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-2-oxoethyl]-4-formylanilino)propanoate?

2-(N-[2-[[5-chloro-2-[(Z)-[5-chloro-3-(sulfonatomethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-2-oxoethyl]-4-formylanilino)propanoate has a molecular weight of 706.63 g/mol, XLogP of 3.44, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[2-[[5-chloro-2-[(Z)-[5-chloro-3-(sulfonatomethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-2-oxoethyl]-4-formylanilino)propanoate is sourced from PubChem (CID 22943013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).