4-[2-[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]hydrazinyl]benzenesulfonamide

C19H17N5O3S2 — CID 162662165

IUPAC4-[2-[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]hydrazinyl]benzenesulfonamide
SMILESCc1c(C(=O)/C=C/NNc2ccc(S(N)(=O)=O)cc2)sc2nc3ccccc3n12
InChIInChI=1S/C19H17N5O3S2/c1-12-18(28-19-22-15-4-2-3-5-16(15)24(12)19)17(25)10-11-21-23-13-6-8-14(9-7-13)29(20,26)27/h2-11,21,23H,1H3,(H2,20,26,27)/b11-10+
InChIKeyIPHRSEUAKMCJOF-ZHACJKMWSA-N
MW427.51 g/mol
LogP2.82
Rot. Bonds6

About 4-[2-[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]hydrazinyl]benzenesulfonamide

4-[2-[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]hydrazinyl]benzenesulfonamide (PubChem CID 162662165) has the molecular formula C19H17N5O3S2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 4-[2-[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]hydrazinyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]hydrazinyl]benzenesulfonamide
PubChem CID162662165
Molecular FormulaC19H17N5O3S2
Molecular Weight427.51 g/mol
Exact Mass427.08
IUPAC Name4-[2-[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]hydrazinyl]benzenesulfonamide
SMILESCc1c(C(=O)/C=C/NNc2ccc(S(N)(=O)=O)cc2)sc2nc3ccccc3n12
InChIInChI=1S/C19H17N5O3S2/c1-12-18(28-19-22-15-4-2-3-5-16(15)24(12)19)17(25)10-11-21-23-13-6-8-14(9-7-13)29(20,26)27/h2-11,21,23H,1H3,(H2,20,26,27)/b11-10+
InChIKeyIPHRSEUAKMCJOF-ZHACJKMWSA-N
XLogP2.82
TPSA118.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]hydrazinyl]benzenesulfonamide?
The IUPAC name of 4-[2-[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]hydrazinyl]benzenesulfonamide (CID 162662165) is 4-[2-[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]hydrazinyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]hydrazinyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]hydrazinyl]benzenesulfonamide is Cc1c(C(=O)/C=C/NNc2ccc(S(N)(=O)=O)cc2)sc2nc3ccccc3n12.
What is the InChIKey of 4-[2-[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]hydrazinyl]benzenesulfonamide?
The InChIKey is IPHRSEUAKMCJOF-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H17N5O3S2/c1-12-18(28-19-22-15-4-2-3-5-16(15)24(12)19)17(25)10-11-21-23-13-6-8-14(9-7-13)29(20,26)27/h2-11,21,23H,1H3,(H2,20,26,27)/b11-10+.
What are the key properties of 4-[2-[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]hydrazinyl]benzenesulfonamide?
4-[2-[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]hydrazinyl]benzenesulfonamide has a molecular weight of 427.51 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]hydrazinyl]benzenesulfonamide is sourced from PubChem (CID 162662165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).