N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-2-fluoro-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide

C25H22ClFN4O2S — CID 144621847

IUPACN-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-2-fluoro-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide
SMILESC=Nc1ccccc1/C=N/Cc1cc(NC(=O)c2ccc(N3CCCS3=O)cc2F)ccc1Cl
InChIInChI=1S/C25H22ClFN4O2S/c1-28-24-6-3-2-5-17(24)15-29-16-18-13-19(7-10-22(18)26)30-25(32)21-9-8-20(14-23(21)27)31-11-4-12-34(31)33/h2-3,5-10,13-15H,1,4,11-12,16H2,(H,30,32)/b29-15+
InChIKeyCRQDQQXLIGUCLU-WKULSOCRSA-N
MW497.00 g/mol
LogP5.56
Rot. Bonds7

About N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-2-fluoro-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide

N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-2-fluoro-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide (PubChem CID 144621847) has the molecular formula C25H22ClFN4O2S and a molecular weight of 497.00 g/mol. Its IUPAC name is N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-2-fluoro-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-2-fluoro-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide
PubChem CID144621847
Molecular FormulaC25H22ClFN4O2S
Molecular Weight497.00 g/mol
Exact Mass496.11
IUPAC NameN-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-2-fluoro-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide
SMILESC=Nc1ccccc1/C=N/Cc1cc(NC(=O)c2ccc(N3CCCS3=O)cc2F)ccc1Cl
InChIInChI=1S/C25H22ClFN4O2S/c1-28-24-6-3-2-5-17(24)15-29-16-18-13-19(7-10-22(18)26)30-25(32)21-9-8-20(14-23(21)27)31-11-4-12-34(31)33/h2-3,5-10,13-15H,1,4,11-12,16H2,(H,30,32)/b29-15+
InChIKeyCRQDQQXLIGUCLU-WKULSOCRSA-N
XLogP5.56
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.00
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-benzamido-4-chlorophenyl)-2-fluoro-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide
CID 144621473
4-chloro-N-methyl-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]aniline;ethane;1-ethoxypropane;4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzaldehyde
CID 144621772
N-[2-chloro-5-[[2-chloro-4-(1-oxo-1,2-thiazolidin-2-yl)benzoyl]amino]phenyl]pyridine-3-carboxamide
CID 144621222
N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide;chloromethane;ethene;methanamine
CID 144621315
2-chloro-N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide
CID 144621410
2-chloro-N-[3-chloro-5-(3,4-dihydro-2H-pyran-6-yl)phenyl]-5-(1-oxo-1,2-thiazolidin-2-yl)benzamide
CID 146668465
N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(1-oxothiazinan-2-yl)benzamide
CID 144620837
3-chlorobenzaldehyde;2-chloro-N-[4-methyl-3-(methylamino)phenyl]-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide;ethane
CID 144621152
N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide
CID 90130519
N-(4-chloro-3-furo[3,2-c]pyridin-4-ylphenyl)-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide
CID 144621769
N-(3-benzamido-4-chlorophenyl)-2-fluorobenzamide
CID 1104031
N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(1-oxothiazinan-2-yl)benzamide
CID 144621872

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-2-fluoro-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide?
The IUPAC name of N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-2-fluoro-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide (CID 144621847) is N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-2-fluoro-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide.
What is the SMILES notation for N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-2-fluoro-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide?
The canonical SMILES for N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-2-fluoro-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide is C=Nc1ccccc1/C=N/Cc1cc(NC(=O)c2ccc(N3CCCS3=O)cc2F)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-2-fluoro-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide?
The InChIKey is CRQDQQXLIGUCLU-WKULSOCRSA-N. The full InChI is InChI=1S/C25H22ClFN4O2S/c1-28-24-6-3-2-5-17(24)15-29-16-18-13-19(7-10-22(18)26)30-25(32)21-9-8-20(14-23(21)27)31-11-4-12-34(31)33/h2-3,5-10,13-15H,1,4,11-12,16H2,(H,30,32)/b29-15+.
What are the key properties of N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-2-fluoro-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide?
N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-2-fluoro-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide has a molecular weight of 497.00 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-2-fluoro-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide is sourced from PubChem (CID 144621847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).