3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5-chloro-2,3-dihydro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]-1,2-dihydrobenzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate

C47H42Cl2N4O8S6 — CID 91100186

About 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5-chloro-2,3-dihydro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]-1,2-dihydrobenzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate

3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5-chloro-2,3-dihydro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]-1,2-dihydrobenzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 91100186) has the molecular formula C47H42Cl2N4O8S6 and a molecular weight of 1054.18 g/mol. Its IUPAC name is 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5-chloro-2,3-dihydro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]-1,2-dihydrobenzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5-chloro-2,3-dihydro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]-1,2-dihydrobenzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
• PubChem CID: 91100186
• Molecular Formula: C47H42Cl2N4O8S6
• Molecular Weight: 1054.18 g/mol
• Exact Mass: 1052.07
• IUPAC Name: 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5-chloro-2,3-dihydro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]-1,2-dihydrobenzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
• SMILES: CN1C(=CC2Sc3ccc4ccccc4c3[NH+]2CCCS(=O)(=O)[O-])Sc2ccc3ccccc3c21.O=C(O)CN1C(=CC2Sc3ccc(Cl)cc3[NH+]2CCCS(=O)(=O)[O-])Sc2ccc(Cl)cc21
• InChI: InChI=1S/C27H24N2O3S3.C20H18Cl2N2O5S3/c1-28-24(33-22-13-11-18-7-2-4-9-20(18)26(22)28)17-25-29(15-6-16-35(30,31)32)27-21-10-5-3-8-19(21)12-14-23(27)34-25;21-12-2-4-16-14(8-12)23(6-1-7-32(27,28)29)18(30-16)10-19-24(11-20(25)26)15-9-13(22)3-5-17(15)31-19/h2-5,7-14,17,25H,6,15-16H2,1H3,(H,30,31,32);2-5,8-10,18H,1,6-7,11H2,(H,25,26)(H,27,28,29)
• InChIKey: VTVIUYXUTHDFCQ-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 167.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.18
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5-chloro-2,3-dihydro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]-1,2-dihydrobenzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5-chloro-2,3-dihydro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]-1,2-dihydrobenzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate (CID 91100186) is 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5-chloro-2,3-dihydro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]-1,2-dihydrobenzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5-chloro-2,3-dihydro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]-1,2-dihydrobenzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5-chloro-2,3-dihydro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]-1,2-dihydrobenzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate is CN1C(=CC2Sc3ccc4ccccc4c3[NH+]2CCCS(=O)(=O)[O-])Sc2ccc3ccccc3c21.O=C(O)CN1C(=CC2Sc3ccc(Cl)cc3[NH+]2CCCS(=O)(=O)[O-])Sc2ccc(Cl)cc21.

What is the InChIKey of 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5-chloro-2,3-dihydro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]-1,2-dihydrobenzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

The InChIKey is VTVIUYXUTHDFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O3S3.C20H18Cl2N2O5S3/c1-28-24(33-22-13-11-18-7-2-4-9-20(18)26(22)28)17-25-29(15-6-16-35(30,31)32)27-21-10-5-3-8-19(21)12-14-23(27)34-25;21-12-2-4-16-14(8-12)23(6-1-7-32(27,28)29)18(30-16)10-19-24(11-20(25)26)15-9-13(22)3-5-17(15)31-19/h2-5,7-14,17,25H,6,15-16H2,1H3,(H,30,31,32);2-5,8-10,18H,1,6-7,11H2,(H,25,26)(H,27,28,29).

What are the key properties of 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5-chloro-2,3-dihydro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]-1,2-dihydrobenzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5-chloro-2,3-dihydro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]-1,2-dihydrobenzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 1054.18 g/mol, XLogP of 8.38, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5-chloro-2,3-dihydro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]-1,2-dihydrobenzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 91100186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).