3-[(2S,5R)-2-(4-chloro-3-nitrophenyl)-5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-3-yl]benzamide

C28H27ClN4O7S — CID 10188890

IUPAC3-[(2S,5R)-2-(4-chloro-3-nitrophenyl)-5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-3-yl]benzamide
SMILESCOc1ccc(CCNC(=O)C[C@H]2S[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)N(c3cccc(C(N)=O)c3)C2=O)cc1OC
InChIInChI=1S/C28H27ClN4O7S/c1-39-22-9-6-16(12-23(22)40-2)10-11-31-25(34)15-24-27(36)32(19-5-3-4-17(13-19)26(30)35)28(41-24)18-7-8-20(29)21(14-18)33(37)38/h3-9,12-14,24,28H,10-11,15H2,1-2H3,(H2,30,35)(H,31,34)/t24-,28+/m1/s1
InChIKeyLSYVYEPJVPGHSS-YWEHKCAJSA-N
MW599.07 g/mol
LogP4.26
Rot. Bonds11

About 3-[(2S,5R)-2-(4-chloro-3-nitrophenyl)-5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-3-yl]benzamide

3-[(2S,5R)-2-(4-chloro-3-nitrophenyl)-5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-3-yl]benzamide (PubChem CID 10188890) has the molecular formula C28H27ClN4O7S and a molecular weight of 599.07 g/mol. Its IUPAC name is 3-[(2S,5R)-2-(4-chloro-3-nitrophenyl)-5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound Name3-[(2S,5R)-2-(4-chloro-3-nitrophenyl)-5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-3-yl]benzamide
PubChem CID10188890
Molecular FormulaC28H27ClN4O7S
Molecular Weight599.07 g/mol
Exact Mass598.13
IUPAC Name3-[(2S,5R)-2-(4-chloro-3-nitrophenyl)-5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-3-yl]benzamide
SMILESCOc1ccc(CCNC(=O)C[C@H]2S[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)N(c3cccc(C(N)=O)c3)C2=O)cc1OC
InChIInChI=1S/C28H27ClN4O7S/c1-39-22-9-6-16(12-23(22)40-2)10-11-31-25(34)15-24-27(36)32(19-5-3-4-17(13-19)26(30)35)28(41-24)18-7-8-20(29)21(14-18)33(37)38/h3-9,12-14,24,28H,10-11,15H2,1-2H3,(H2,30,35)(H,31,34)/t24-,28+/m1/s1
InChIKeyLSYVYEPJVPGHSS-YWEHKCAJSA-N
XLogP4.26
TPSA154.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.07
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[(2S,5R)-5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2-[4-[(4-fluorophenyl)methoxy]phenyl]-4-oxo-1,3-thiazolidin-3-yl]benzamide
CID 10122234
3-[(2S,5R)-5-[2-[2-(3-ethoxy-4-methoxyphenyl)ethylamino]-2-oxoethyl]-2-(4-hex-1-ynylphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide
CID 10282481
3-[5-[2-[[2-(3,4-dimethoxyphenyl)-1,1,2,2-tetrahydroxyethyl]amino]-2-oxoethyl]-4-oxo-2-[4-(2-phenylethynyl)phenyl]-1,3-thiazolidin-3-yl]benzamide
CID 134321998
3-[(2S,5S)-5-[2-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]ethyl]-4-oxo-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]benzamide
CID 139981616
3-[(2S,5R)-5-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-4-oxo-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]benzamide
CID 10167692
N-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-nitrobenzamide
CID 27838571
2-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 10496902
N'-[2-(3,4-dichlorophenyl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]hexanediamide
CID 19860206
N-[(3-carbamoylphenyl)methyl]-4-methoxy-3-nitrobenzamide
CID 32636593
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dioxoisoindol-2-yl)benzamide
CID 4863732
sodium;3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]amino]benzamide;methanesulfonate
CID 23709772
3-chloro-N-[(E)-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 51064209

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5R)-2-(4-chloro-3-nitrophenyl)-5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of 3-[(2S,5R)-2-(4-chloro-3-nitrophenyl)-5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-3-yl]benzamide (CID 10188890) is 3-[(2S,5R)-2-(4-chloro-3-nitrophenyl)-5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for 3-[(2S,5R)-2-(4-chloro-3-nitrophenyl)-5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for 3-[(2S,5R)-2-(4-chloro-3-nitrophenyl)-5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-3-yl]benzamide is COc1ccc(CCNC(=O)C[C@H]2S[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)N(c3cccc(C(N)=O)c3)C2=O)cc1OC.
What is the InChIKey of 3-[(2S,5R)-2-(4-chloro-3-nitrophenyl)-5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is LSYVYEPJVPGHSS-YWEHKCAJSA-N. The full InChI is InChI=1S/C28H27ClN4O7S/c1-39-22-9-6-16(12-23(22)40-2)10-11-31-25(34)15-24-27(36)32(19-5-3-4-17(13-19)26(30)35)28(41-24)18-7-8-20(29)21(14-18)33(37)38/h3-9,12-14,24,28H,10-11,15H2,1-2H3,(H2,30,35)(H,31,34)/t24-,28+/m1/s1.
What are the key properties of 3-[(2S,5R)-2-(4-chloro-3-nitrophenyl)-5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-3-yl]benzamide?
3-[(2S,5R)-2-(4-chloro-3-nitrophenyl)-5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 599.07 g/mol, XLogP of 4.26, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5R)-2-(4-chloro-3-nitrophenyl)-5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 10188890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).