(2S)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide

C23H27N3O5S3 — CID 25362274

IUPAC(2S)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)NCCN2C(=O)S/C(=C\c3cccs3)C2=O)cc1
InChIInChI=1S/C23H27N3O5S3/c1-15(2)13-19(25-34(30,31)18-8-6-16(3)7-9-18)21(27)24-10-11-26-22(28)20(33-23(26)29)14-17-5-4-12-32-17/h4-9,12,14-15,19,25H,10-11,13H2,1-3H3,(H,24,27)/b20-14-/t19-/m0/s1
InChIKeyHCCPBZXCBZYQFJ-QIYXJHPLSA-N
MW521.69 g/mol
LogP3.60
Rot. Bonds10

About (2S)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide

(2S)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide (PubChem CID 25362274) has the molecular formula C23H27N3O5S3 and a molecular weight of 521.69 g/mol. Its IUPAC name is (2S)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
PubChem CID25362274
Molecular FormulaC23H27N3O5S3
Molecular Weight521.69 g/mol
Exact Mass521.11
IUPAC Name(2S)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)NCCN2C(=O)S/C(=C\c3cccs3)C2=O)cc1
InChIInChI=1S/C23H27N3O5S3/c1-15(2)13-19(25-34(30,31)18-8-6-16(3)7-9-18)21(27)24-10-11-26-22(28)20(33-23(26)29)14-17-5-4-12-32-17/h4-9,12,14-15,19,25H,10-11,13H2,1-3H3,(H,24,27)/b20-14-/t19-/m0/s1
InChIKeyHCCPBZXCBZYQFJ-QIYXJHPLSA-N
XLogP3.60
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.69
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-methylthiophene-2-carboxamide
CID 2386333
N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 2409389
(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide
CID 55936728
N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]thiophene-2-carboxamide
CID 6150303
4-(1,3-dioxoisoindol-2-yl)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]butanamide
CID 2447993
3-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 2107132
1-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-(2-thiophen-2-ylethyl)thiourea
CID 42934845
(2R)-N-benzyl-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 9336999
N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methyl-3-nitrobenzamide
CID 2397850
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(2-phenylpropyl)pentanamide
CID 43010794
N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 3949583
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-phenoxypropyl)pentanamide
CID 55431403

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide?
The IUPAC name of (2S)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide (CID 25362274) is (2S)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide.
What is the SMILES notation for (2S)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide?
The canonical SMILES for (2S)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide is Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)NCCN2C(=O)S/C(=C\c3cccs3)C2=O)cc1.
What is the InChIKey of (2S)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide?
The InChIKey is HCCPBZXCBZYQFJ-QIYXJHPLSA-N. The full InChI is InChI=1S/C23H27N3O5S3/c1-15(2)13-19(25-34(30,31)18-8-6-16(3)7-9-18)21(27)24-10-11-26-22(28)20(33-23(26)29)14-17-5-4-12-32-17/h4-9,12,14-15,19,25H,10-11,13H2,1-3H3,(H,24,27)/b20-14-/t19-/m0/s1.
What are the key properties of (2S)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide?
(2S)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide has a molecular weight of 521.69 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide is sourced from PubChem (CID 25362274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).