[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

C28H21ClN4O5S2 — CID 18894024

IUPAC[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESNc1cccc(SC2CC(=O)N(c3ccc(C(=O)OCC(=O)Nc4nc(-c5ccc(Cl)cc5)cs4)cc3)C2=O)c1
InChIInChI=1S/C28H21ClN4O5S2/c29-18-8-4-16(5-9-18)22-15-39-28(31-22)32-24(34)14-38-27(37)17-6-10-20(11-7-17)33-25(35)13-23(26(33)36)40-21-3-1-2-19(30)12-21/h1-12,15,23H,13-14,30H2,(H,31,32,34)
InChIKeyGMACDOHATOGDES-UHFFFAOYSA-N
MW593.09 g/mol
LogP5.27
Rot. Bonds8

About [2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 18894024) has the molecular formula C28H21ClN4O5S2 and a molecular weight of 593.09 g/mol. Its IUPAC name is [2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Name[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID18894024
Molecular FormulaC28H21ClN4O5S2
Molecular Weight593.09 g/mol
Exact Mass592.06
IUPAC Name[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESNc1cccc(SC2CC(=O)N(c3ccc(C(=O)OCC(=O)Nc4nc(-c5ccc(Cl)cc5)cs4)cc3)C2=O)c1
InChIInChI=1S/C28H21ClN4O5S2/c29-18-8-4-16(5-9-18)22-15-39-28(31-22)32-24(34)14-38-27(37)17-6-10-20(11-7-17)33-25(35)13-23(26(33)36)40-21-3-1-2-19(30)12-21/h1-12,15,23H,13-14,30H2,(H,31,32,34)
InChIKeyGMACDOHATOGDES-UHFFFAOYSA-N
XLogP5.27
TPSA131.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.09
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 18894029
[2-(4-iodoanilino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 18893997
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 18893985
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 18894003
[2-(4-nitroanilino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 18893974
(3R)-3-(3-aminophenyl)sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione
CID 98470656
[2-(4-bromophenyl)-2-oxoethyl] 4-[(3S)-3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 99129376
[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099544
phenacyl 4-[3-(4-chlorophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23097853
3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl]pyrrolidine-2,5-dione
CID 18894069
(3S)-3-(3-aminophenyl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 98470653
[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21172600

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of [2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (CID 18894024) is [2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for [2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for [2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is Nc1cccc(SC2CC(=O)N(c3ccc(C(=O)OCC(=O)Nc4nc(-c5ccc(Cl)cc5)cs4)cc3)C2=O)c1.
What is the InChIKey of [2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is GMACDOHATOGDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN4O5S2/c29-18-8-4-16(5-9-18)22-15-39-28(31-22)32-24(34)14-38-27(37)17-6-10-20(11-7-17)33-25(35)13-23(26(33)36)40-21-3-1-2-19(30)12-21/h1-12,15,23H,13-14,30H2,(H,31,32,34).
What are the key properties of [2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 593.09 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 18894024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).