2-acetamido-N-[4-[2-[3,4-bis(methylsulfanyl)phenyl]sulfonylbutanoylamino]-5-chloro-2-hydroxyphenyl]-4-methyl-1,3-thiazole-5-carboxamide

C25H27ClN4O6S4 — CID 22979704

IUPAC2-acetamido-N-[4-[2-[3,4-bis(methylsulfanyl)phenyl]sulfonylbutanoylamino]-5-chloro-2-hydroxyphenyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCC(C(=O)Nc1cc(O)c(NC(=O)c2sc(NC(C)=O)nc2C)cc1Cl)S(=O)(=O)c1ccc(SC)c(SC)c1
InChIInChI=1S/C25H27ClN4O6S4/c1-6-21(40(35,36)14-7-8-19(37-4)20(9-14)38-5)23(33)29-16-11-18(32)17(10-15(16)26)30-24(34)22-12(2)27-25(39-22)28-13(3)31/h7-11,21,32H,6H2,1-5H3,(H,29,33)(H,30,34)(H,27,28,31)
InChIKeyAHUVLOBWDZQCEH-UHFFFAOYSA-N
MW643.23 g/mol
LogP5.66
Rot. Bonds10

About 2-acetamido-N-[4-[2-[3,4-bis(methylsulfanyl)phenyl]sulfonylbutanoylamino]-5-chloro-2-hydroxyphenyl]-4-methyl-1,3-thiazole-5-carboxamide

2-acetamido-N-[4-[2-[3,4-bis(methylsulfanyl)phenyl]sulfonylbutanoylamino]-5-chloro-2-hydroxyphenyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 22979704) has the molecular formula C25H27ClN4O6S4 and a molecular weight of 643.23 g/mol. Its IUPAC name is 2-acetamido-N-[4-[2-[3,4-bis(methylsulfanyl)phenyl]sulfonylbutanoylamino]-5-chloro-2-hydroxyphenyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-acetamido-N-[4-[2-[3,4-bis(methylsulfanyl)phenyl]sulfonylbutanoylamino]-5-chloro-2-hydroxyphenyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID22979704
Molecular FormulaC25H27ClN4O6S4
Molecular Weight643.23 g/mol
Exact Mass642.05
IUPAC Name2-acetamido-N-[4-[2-[3,4-bis(methylsulfanyl)phenyl]sulfonylbutanoylamino]-5-chloro-2-hydroxyphenyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCC(C(=O)Nc1cc(O)c(NC(=O)c2sc(NC(C)=O)nc2C)cc1Cl)S(=O)(=O)c1ccc(SC)c(SC)c1
InChIInChI=1S/C25H27ClN4O6S4/c1-6-21(40(35,36)14-7-8-19(37-4)20(9-14)38-5)23(33)29-16-11-18(32)17(10-15(16)26)30-24(34)22-12(2)27-25(39-22)28-13(3)31/h7-11,21,32H,6H2,1-5H3,(H,29,33)(H,30,34)(H,27,28,31)
InChIKeyAHUVLOBWDZQCEH-UHFFFAOYSA-N
XLogP5.66
TPSA154.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.23
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[2-chloro-5-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]-2-(4-methylphenyl)sulfonylbutanamide
CID 20618135
N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-2-hydroxybenzamide
CID 59950442
3-chloro-N-[5-chloro-2-hydroxy-4-[2-(2-methylpyrimidin-5-yl)sulfonylbutanoylamino]phenyl]-4-fluorobenzamide
CID 59935585
butan-2-yl 4-[[5-chloro-2-hydroxy-4-[2-(4-methylsulfanylphenyl)sulfonylbutanoylamino]phenyl]carbamoyl]benzoate
CID 20742621
N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-4-cyanobenzamide
CID 22964937
N-(4-acetamido-2-chloro-5-hydroxyphenyl)-2-(4-methylphenyl)sulfonylbutanamide;N-(4-amino-2-chloro-5-hydroxyphenyl)-2-(4-methylphenyl)sulfonylbutanamide;5-chloro-2-methyl-1,3-benzoxazol-6-amine;N-(5-chloro-2-methyl-1,3-benzoxazol-6-yl)-2-(4-methylphenyl)sulfonylbutanamide;2-(4-methylphenyl)sulfonylbutanoyl chloride
CID 157206496
N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-1-(3,4-dichlorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 59941888
N-(5-chloro-2-methyl-1,3-benzoxazol-6-yl)-2-(4-methylphenyl)sulfonylbutanamide
CID 20618154
N-[4-[2-(4-tert-butylphenyl)sulfonylbutanoylamino]-5-chloro-2-hydroxyphenyl]-4-methylbenzamide;N-[5-chloro-4-[2-(3,4-dimethylphenyl)sulfonylpropanoylamino]-2-hydroxyphenyl]-4-methylbenzamide
CID 90889339
3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methyloctoxy)phenyl]sulfonylbutanoylamino]phenyl]benzamide
CID 59940425
N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-4-methylbenzamide;3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]benzamide;bis(N-[2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-3-methylbenzamide)
CID 91365378
N-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenyl)sulfonylbutanoylamino]phenyl]naphthalene-2-carboxamide
CID 22955775

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[4-[2-[3,4-bis(methylsulfanyl)phenyl]sulfonylbutanoylamino]-5-chloro-2-hydroxyphenyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-acetamido-N-[4-[2-[3,4-bis(methylsulfanyl)phenyl]sulfonylbutanoylamino]-5-chloro-2-hydroxyphenyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 22979704) is 2-acetamido-N-[4-[2-[3,4-bis(methylsulfanyl)phenyl]sulfonylbutanoylamino]-5-chloro-2-hydroxyphenyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-acetamido-N-[4-[2-[3,4-bis(methylsulfanyl)phenyl]sulfonylbutanoylamino]-5-chloro-2-hydroxyphenyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-acetamido-N-[4-[2-[3,4-bis(methylsulfanyl)phenyl]sulfonylbutanoylamino]-5-chloro-2-hydroxyphenyl]-4-methyl-1,3-thiazole-5-carboxamide is CCC(C(=O)Nc1cc(O)c(NC(=O)c2sc(NC(C)=O)nc2C)cc1Cl)S(=O)(=O)c1ccc(SC)c(SC)c1.
What is the InChIKey of 2-acetamido-N-[4-[2-[3,4-bis(methylsulfanyl)phenyl]sulfonylbutanoylamino]-5-chloro-2-hydroxyphenyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is AHUVLOBWDZQCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O6S4/c1-6-21(40(35,36)14-7-8-19(37-4)20(9-14)38-5)23(33)29-16-11-18(32)17(10-15(16)26)30-24(34)22-12(2)27-25(39-22)28-13(3)31/h7-11,21,32H,6H2,1-5H3,(H,29,33)(H,30,34)(H,27,28,31).
What are the key properties of 2-acetamido-N-[4-[2-[3,4-bis(methylsulfanyl)phenyl]sulfonylbutanoylamino]-5-chloro-2-hydroxyphenyl]-4-methyl-1,3-thiazole-5-carboxamide?
2-acetamido-N-[4-[2-[3,4-bis(methylsulfanyl)phenyl]sulfonylbutanoylamino]-5-chloro-2-hydroxyphenyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 643.23 g/mol, XLogP of 5.66, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[4-[2-[3,4-bis(methylsulfanyl)phenyl]sulfonylbutanoylamino]-5-chloro-2-hydroxyphenyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 22979704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).