N-[5-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide

C22H16FN3O3S2 — CID 166179046

IUPACN-[5-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide
SMILESCc1nc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)sc1Cc1cccc(F)c1
InChIInChI=1S/C22H16FN3O3S2/c1-12-18(11-13-4-2-5-14(23)10-13)30-22(24-12)26-31(28,29)19-9-8-17-20-15(19)6-3-7-16(20)21(27)25-17/h2-10H,11H2,1H3,(H,24,26)(H,25,27)
InChIKeyXPTRFBGYXHODLH-UHFFFAOYSA-N
MW453.52 g/mol
LogP4.70
Rot. Bonds5

About N-[5-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide

N-[5-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide (PubChem CID 166179046) has the molecular formula C22H16FN3O3S2 and a molecular weight of 453.52 g/mol. Its IUPAC name is N-[5-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide.

Molecular Properties

Compound NameN-[5-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide
PubChem CID166179046
Molecular FormulaC22H16FN3O3S2
Molecular Weight453.52 g/mol
Exact Mass453.06
IUPAC NameN-[5-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide
SMILESCc1nc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)sc1Cc1cccc(F)c1
InChIInChI=1S/C22H16FN3O3S2/c1-12-18(11-13-4-2-5-14(23)10-13)30-22(24-12)26-31(28,29)19-9-8-17-20-15(19)6-3-7-16(20)21(27)25-17/h2-10H,11H2,1H3,(H,24,26)(H,25,27)
InChIKeyXPTRFBGYXHODLH-UHFFFAOYSA-N
XLogP4.70
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[5-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide?
The IUPAC name of N-[5-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide (CID 166179046) is N-[5-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide.
What is the SMILES notation for N-[5-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide?
The canonical SMILES for N-[5-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide is Cc1nc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)sc1Cc1cccc(F)c1.
What is the InChIKey of N-[5-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide?
The InChIKey is XPTRFBGYXHODLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O3S2/c1-12-18(11-13-4-2-5-14(23)10-13)30-22(24-12)26-31(28,29)19-9-8-17-20-15(19)6-3-7-16(20)21(27)25-17/h2-10H,11H2,1H3,(H,24,26)(H,25,27).
What are the key properties of N-[5-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide?
N-[5-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide has a molecular weight of 453.52 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide is sourced from PubChem (CID 166179046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).