[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate

C24H21N3O8S3 — CID 25044074

IUPAC[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate
SMILESCOc1ccc(-c2csc(NC(=O)COC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3O)n2)cc1OC
InChIInChI=1S/C24H21N3O8S3/c1-33-19-8-5-14(10-20(19)34-2)17-13-37-24(25-17)26-21(29)12-35-23(30)16-7-6-15(11-18(16)28)27-38(31,32)22-4-3-9-36-22/h3-11,13,27-28H,12H2,1-2H3,(H,25,26,29)
InChIKeyDMWSQZBEQRFGAP-UHFFFAOYSA-N
MW575.65 g/mol
LogP4.19
Rot. Bonds10

About [2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate

[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 25044074) has the molecular formula C24H21N3O8S3 and a molecular weight of 575.65 g/mol. Its IUPAC name is [2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate
PubChem CID25044074
Molecular FormulaC24H21N3O8S3
Molecular Weight575.65 g/mol
Exact Mass575.05
IUPAC Name[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate
SMILESCOc1ccc(-c2csc(NC(=O)COC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3O)n2)cc1OC
InChIInChI=1S/C24H21N3O8S3/c1-33-19-8-5-14(10-20(19)34-2)17-13-37-24(25-17)26-21(29)12-35-23(30)16-7-6-15(11-18(16)28)27-38(31,32)22-4-3-9-36-22/h3-11,13,27-28H,12H2,1-2H3,(H,25,26,29)
InChIKeyDMWSQZBEQRFGAP-UHFFFAOYSA-N
XLogP4.19
TPSA153.15 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.65
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 25046956
[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 23849618
[2-oxo-2-(4-phenylphenyl)ethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate
CID 25042549
N-[4-[3-(thiophen-2-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]acetamide
CID 155557473
[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 23733738
[2-(4-bromoanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate
CID 25035059
4-(benzenesulfonamido)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 16803056
[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(3-bromophenyl)quinoline-4-carboxylate
CID 23739845
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2-methoxyphenyl)acetamide
CID 42994615
4-amino-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]butanamide
CID 92944336
[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 4558341
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate
CID 25041255

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of [2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate (CID 25044074) is [2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for [2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for [2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate is COc1ccc(-c2csc(NC(=O)COC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3O)n2)cc1OC.
What is the InChIKey of [2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is DMWSQZBEQRFGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O8S3/c1-33-19-8-5-14(10-20(19)34-2)17-13-37-24(25-17)26-21(29)12-35-23(30)16-7-6-15(11-18(16)28)27-38(31,32)22-4-3-9-36-22/h3-11,13,27-28H,12H2,1-2H3,(H,25,26,29).
What are the key properties of [2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate?
[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 575.65 g/mol, XLogP of 4.19, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 25044074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).