benzyl 2-pyridin-4-yl-4-(1,3-thiazol-2-ylcarbamoyl)-1,3-thiazolidine-3-carboxylate

C20H18N4O3S2 — CID 24954662

IUPACbenzyl 2-pyridin-4-yl-4-(1,3-thiazol-2-ylcarbamoyl)-1,3-thiazolidine-3-carboxylate
SMILESO=C(Nc1nccs1)C1CSC(c2ccncc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H18N4O3S2/c25-17(23-19-22-10-11-28-19)16-13-29-18(15-6-8-21-9-7-15)24(16)20(26)27-12-14-4-2-1-3-5-14/h1-11,16,18H,12-13H2,(H,22,23,25)
InChIKeyFXYQXXFDJQJFMP-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.93
Rot. Bonds5

About benzyl 2-pyridin-4-yl-4-(1,3-thiazol-2-ylcarbamoyl)-1,3-thiazolidine-3-carboxylate

benzyl 2-pyridin-4-yl-4-(1,3-thiazol-2-ylcarbamoyl)-1,3-thiazolidine-3-carboxylate (PubChem CID 24954662) has the molecular formula C20H18N4O3S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is benzyl 2-pyridin-4-yl-4-(1,3-thiazol-2-ylcarbamoyl)-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 2-pyridin-4-yl-4-(1,3-thiazol-2-ylcarbamoyl)-1,3-thiazolidine-3-carboxylate
PubChem CID24954662
Molecular FormulaC20H18N4O3S2
Molecular Weight426.52 g/mol
Exact Mass426.08
IUPAC Namebenzyl 2-pyridin-4-yl-4-(1,3-thiazol-2-ylcarbamoyl)-1,3-thiazolidine-3-carboxylate
SMILESO=C(Nc1nccs1)C1CSC(c2ccncc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H18N4O3S2/c25-17(23-19-22-10-11-28-19)16-13-29-18(15-6-8-21-9-7-15)24(16)20(26)27-12-14-4-2-1-3-5-14/h1-11,16,18H,12-13H2,(H,22,23,25)
InChIKeyFXYQXXFDJQJFMP-UHFFFAOYSA-N
XLogP3.93
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 4-(phenylcarbamoyl)-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
CID 24954293
2-[3-[[(4R)-3-phenylmethoxycarbonyl-2-pyridin-4-yl-1,3-thiazolidine-4-carbonyl]amino]phenyl]acetic acid
CID 59766077
benzyl 4-[[4-[2-(benzylamino)-2-oxoethyl]phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
CID 68806511
benzyl 4-(carbamothioylcarbamoyl)-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
CID 86621865
benzyl (4R)-4-[[4-(phenylcarbamoyl)phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
CID 24955378
benzyl (4R)-4-[[4-[(phenylcarbamoylamino)methyl]phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
CID 59766056
benzyl 4-[[4-(cyclopropylcarbamoyl)phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
CID 24954665
benzyl 4-[[4-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
CID 68803951
benzyl 4-[cyclopropyl(methoxycarbonyl)carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
CID 68806964
(2R,4R)-3-phenylmethoxycarbonyl-2-pyridin-3-yl-1,3-thiazolidine-4-carboxylic acid
CID 68804126
(2S,4R)-2-(1-methylimidazol-2-yl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid
CID 68812264
(2R)-3-phenylmethoxycarbonyl-2-pyridin-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 68804960

Frequently Asked Questions

What is the IUPAC name of benzyl 2-pyridin-4-yl-4-(1,3-thiazol-2-ylcarbamoyl)-1,3-thiazolidine-3-carboxylate?
The IUPAC name of benzyl 2-pyridin-4-yl-4-(1,3-thiazol-2-ylcarbamoyl)-1,3-thiazolidine-3-carboxylate (CID 24954662) is benzyl 2-pyridin-4-yl-4-(1,3-thiazol-2-ylcarbamoyl)-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for benzyl 2-pyridin-4-yl-4-(1,3-thiazol-2-ylcarbamoyl)-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for benzyl 2-pyridin-4-yl-4-(1,3-thiazol-2-ylcarbamoyl)-1,3-thiazolidine-3-carboxylate is O=C(Nc1nccs1)C1CSC(c2ccncc2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-pyridin-4-yl-4-(1,3-thiazol-2-ylcarbamoyl)-1,3-thiazolidine-3-carboxylate?
The InChIKey is FXYQXXFDJQJFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S2/c25-17(23-19-22-10-11-28-19)16-13-29-18(15-6-8-21-9-7-15)24(16)20(26)27-12-14-4-2-1-3-5-14/h1-11,16,18H,12-13H2,(H,22,23,25).
What are the key properties of benzyl 2-pyridin-4-yl-4-(1,3-thiazol-2-ylcarbamoyl)-1,3-thiazolidine-3-carboxylate?
benzyl 2-pyridin-4-yl-4-(1,3-thiazol-2-ylcarbamoyl)-1,3-thiazolidine-3-carboxylate has a molecular weight of 426.52 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-pyridin-4-yl-4-(1,3-thiazol-2-ylcarbamoyl)-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 24954662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).