3-chlorobenzaldehyde;2-chloro-N-[4-methyl-3-(methylamino)phenyl]-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide;ethane

C27H31Cl2N3O3S — CID 144621152

IUPAC3-chlorobenzaldehyde;2-chloro-N-[4-methyl-3-(methylamino)phenyl]-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide;ethane
SMILESCC.CNc1cc(NC(=O)c2ccc(N3CCCS3=O)cc2Cl)ccc1C.O=Cc1cccc(Cl)c1
InChIInChI=1S/C18H20ClN3O2S.C7H5ClO.C2H6/c1-12-4-5-13(10-17(12)20-2)21-18(23)15-7-6-14(11-16(15)19)22-8-3-9-25(22)24;8-7-3-1-2-6(4-7)5-9;1-2/h4-7,10-11,20H,3,8-9H2,1-2H3,(H,21,23);1-5H;1-2H3
InChIKeyXCOYMISFFPMPDY-UHFFFAOYSA-N
MW548.54 g/mol
LogP6.99
Rot. Bonds5

About 3-chlorobenzaldehyde;2-chloro-N-[4-methyl-3-(methylamino)phenyl]-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide;ethane

3-chlorobenzaldehyde;2-chloro-N-[4-methyl-3-(methylamino)phenyl]-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide;ethane (PubChem CID 144621152) has the molecular formula C27H31Cl2N3O3S and a molecular weight of 548.54 g/mol. Its IUPAC name is 3-chlorobenzaldehyde;2-chloro-N-[4-methyl-3-(methylamino)phenyl]-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide;ethane.

Molecular Properties

Compound Name3-chlorobenzaldehyde;2-chloro-N-[4-methyl-3-(methylamino)phenyl]-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide;ethane
PubChem CID144621152
Molecular FormulaC27H31Cl2N3O3S
Molecular Weight548.54 g/mol
Exact Mass547.15
IUPAC Name3-chlorobenzaldehyde;2-chloro-N-[4-methyl-3-(methylamino)phenyl]-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide;ethane
SMILESCC.CNc1cc(NC(=O)c2ccc(N3CCCS3=O)cc2Cl)ccc1C.O=Cc1cccc(Cl)c1
InChIInChI=1S/C18H20ClN3O2S.C7H5ClO.C2H6/c1-12-4-5-13(10-17(12)20-2)21-18(23)15-7-6-14(11-16(15)19)22-8-3-9-25(22)24;8-7-3-1-2-6(4-7)5-9;1-2/h4-7,10-11,20H,3,8-9H2,1-2H3,(H,21,23);1-5H;1-2H3
InChIKeyXCOYMISFFPMPDY-UHFFFAOYSA-N
XLogP6.99
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.54
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-chloro-5-[[2-chloro-4-(1-oxo-1,2-thiazolidin-2-yl)benzoyl]amino]phenyl]pyridine-3-carboxamide
CID 144621222
3-chlorobenzaldehyde;2-chloro-N-[4-chloro-3-(methylamino)phenyl]-4-(1,3,4-oxathiazinan-4-yl)benzamide;2-chloroprop-1-ene;1-ethoxypropane
CID 144621950
N-(3-benzamido-4-chlorophenyl)-2-fluoro-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide
CID 144621473
2-chloro-N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide
CID 144621410
benzaldehyde;2-chloro-N-[4-chloro-3-(methylamino)phenyl]-4-(6-methyl-1,2,6-thiadiazinan-2-yl)benzamide;chloroethane;pentane
CID 144621200
2-chloro-N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-4-pyrrolidin-1-ylbenzamide
CID 148620198
N-(5-acetamido-2-methylphenyl)-2,4-dichlorobenzamide
CID 3286740
N-[3-(benzenesulfonamido)-4-methylphenyl]-2,4-dichlorobenzamide
CID 46465631
2-chloro-N-(3-chlorophenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 7685766
2-chloro-N-[3-methyl-5-(oxolan-3-yl)phenyl]-5-(1-oxo-1,2-thiazolidin-2-yl)benzamide
CID 146668859
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-(3-chloro-4-methylphenyl)-4-(methylamino)pyridine-3-carboxamide
CID 81233976

Frequently Asked Questions

What is the IUPAC name of 3-chlorobenzaldehyde;2-chloro-N-[4-methyl-3-(methylamino)phenyl]-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide;ethane?
The IUPAC name of 3-chlorobenzaldehyde;2-chloro-N-[4-methyl-3-(methylamino)phenyl]-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide;ethane (CID 144621152) is 3-chlorobenzaldehyde;2-chloro-N-[4-methyl-3-(methylamino)phenyl]-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide;ethane.
What is the SMILES notation for 3-chlorobenzaldehyde;2-chloro-N-[4-methyl-3-(methylamino)phenyl]-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide;ethane?
The canonical SMILES for 3-chlorobenzaldehyde;2-chloro-N-[4-methyl-3-(methylamino)phenyl]-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide;ethane is CC.CNc1cc(NC(=O)c2ccc(N3CCCS3=O)cc2Cl)ccc1C.O=Cc1cccc(Cl)c1.
What is the InChIKey of 3-chlorobenzaldehyde;2-chloro-N-[4-methyl-3-(methylamino)phenyl]-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide;ethane?
The InChIKey is XCOYMISFFPMPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2S.C7H5ClO.C2H6/c1-12-4-5-13(10-17(12)20-2)21-18(23)15-7-6-14(11-16(15)19)22-8-3-9-25(22)24;8-7-3-1-2-6(4-7)5-9;1-2/h4-7,10-11,20H,3,8-9H2,1-2H3,(H,21,23);1-5H;1-2H3.
What are the key properties of 3-chlorobenzaldehyde;2-chloro-N-[4-methyl-3-(methylamino)phenyl]-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide;ethane?
3-chlorobenzaldehyde;2-chloro-N-[4-methyl-3-(methylamino)phenyl]-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide;ethane has a molecular weight of 548.54 g/mol, XLogP of 6.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorobenzaldehyde;2-chloro-N-[4-methyl-3-(methylamino)phenyl]-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide;ethane is sourced from PubChem (CID 144621152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).