[(2S)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate

C23H17Cl2N3O5S3 — CID 98408518

IUPAC[(2S)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate
SMILESC[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1cccs1)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C23H17Cl2N3O5S3/c1-13(21(29)27-23-26-19(12-35-23)14-8-9-16(24)17(25)11-14)33-22(30)15-5-2-3-6-18(15)28-36(31,32)20-7-4-10-34-20/h2-13,28H,1H3,(H,26,27,29)/t13-/m0/s1
InChIKeyBNCJWRXJZLBUPK-ZDUSSCGKSA-N
MW582.51 g/mol
LogP6.16
Rot. Bonds8

About [(2S)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate

[(2S)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 98408518) has the molecular formula C23H17Cl2N3O5S3 and a molecular weight of 582.51 g/mol. Its IUPAC name is [(2S)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[(2S)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate
PubChem CID98408518
Molecular FormulaC23H17Cl2N3O5S3
Molecular Weight582.51 g/mol
Exact Mass580.97
IUPAC Name[(2S)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate
SMILESC[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1cccs1)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C23H17Cl2N3O5S3/c1-13(21(29)27-23-26-19(12-35-23)14-8-9-16(24)17(25)11-14)33-22(30)15-5-2-3-6-18(15)28-36(31,32)20-7-4-10-34-20/h2-13,28H,1H3,(H,26,27,29)/t13-/m0/s1
InChIKeyBNCJWRXJZLBUPK-ZDUSSCGKSA-N
XLogP6.16
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.51
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2S)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate with MolForge

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Related Compounds

[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 16539374
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-chlorobenzoate
CID 7775704
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 2359647
[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 40955639
[(2R)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2413173
N-[4-[3-(thiophen-2-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]acetamide
CID 155557473
N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpropanamide
CID 21169675
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-methoxynaphthalene-2-carboxylate
CID 3883762
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2,3-dimethoxybenzoate
CID 2503288
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-propan-2-ylbenzoate
CID 16521251
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 16539388
[(2S)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 7759920

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of [(2S)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate (CID 98408518) is [(2S)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for [(2S)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for [(2S)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate is C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1cccs1)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1.
What is the InChIKey of [(2S)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is BNCJWRXJZLBUPK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H17Cl2N3O5S3/c1-13(21(29)27-23-26-19(12-35-23)14-8-9-16(24)17(25)11-14)33-22(30)15-5-2-3-6-18(15)28-36(31,32)20-7-4-10-34-20/h2-13,28H,1H3,(H,26,27,29)/t13-/m0/s1.
What are the key properties of [(2S)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate?
[(2S)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 582.51 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 98408518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).