4-chloro-6-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzene-1,3-disulfonamide

C19H16ClN5O5S3 — CID 162649308

About 4-chloro-6-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzene-1,3-disulfonamide

4-chloro-6-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzene-1,3-disulfonamide (PubChem CID 162649308) has the molecular formula C19H16ClN5O5S3 and a molecular weight of 526.02 g/mol. Its IUPAC name is 4-chloro-6-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzene-1,3-disulfonamide.

Molecular Properties

• Compound Name: 4-chloro-6-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzene-1,3-disulfonamide
• PubChem CID: 162649308
• Molecular Formula: C19H16ClN5O5S3
• Molecular Weight: 526.02 g/mol
• Exact Mass: 525.00
• IUPAC Name: 4-chloro-6-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzene-1,3-disulfonamide
• SMILES: Cc1c(C(=O)/C=C/Nc2cc(Cl)c(S(N)(=O)=O)cc2S(N)(=O)=O)sc2nc3ccccc3n12
• InChI: InChI=1S/C19H16ClN5O5S3/c1-10-18(31-19-24-12-4-2-3-5-14(12)25(10)19)15(26)6-7-23-13-8-11(20)16(32(21,27)28)9-17(13)33(22,29)30/h2-9,23H,1H3,(H2,21,27,28)(H2,22,29,30)/b7-6+
• InChIKey: JXTWQUKZLNDKPN-VOTSOKGWSA-N
• XLogP: 2.61
• TPSA: 166.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.02
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzene-1,3-disulfonamide?

The IUPAC name of 4-chloro-6-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzene-1,3-disulfonamide (CID 162649308) is 4-chloro-6-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzene-1,3-disulfonamide.

What is the SMILES notation for 4-chloro-6-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzene-1,3-disulfonamide?

The canonical SMILES for 4-chloro-6-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzene-1,3-disulfonamide is Cc1c(C(=O)/C=C/Nc2cc(Cl)c(S(N)(=O)=O)cc2S(N)(=O)=O)sc2nc3ccccc3n12.

What is the InChIKey of 4-chloro-6-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzene-1,3-disulfonamide?

The InChIKey is JXTWQUKZLNDKPN-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H16ClN5O5S3/c1-10-18(31-19-24-12-4-2-3-5-14(12)25(10)19)15(26)6-7-23-13-8-11(20)16(32(21,27)28)9-17(13)33(22,29)30/h2-9,23H,1H3,(H2,21,27,28)(H2,22,29,30)/b7-6+.

What are the key properties of 4-chloro-6-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzene-1,3-disulfonamide?

4-chloro-6-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzene-1,3-disulfonamide has a molecular weight of 526.02 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-6-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzene-1,3-disulfonamide is sourced from PubChem (CID 162649308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).