[4-[(2S)-2-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid

C24H29N3O6S2 — CID 24816139

IUPAC[4-[(2S)-2-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid
SMILESCOc1ccc(-c2csc([C@H](Cc3ccc(NS(=O)(=O)O)cc3)NC(=O)C(C)(C)C)n2)c(OC)c1
InChIInChI=1S/C24H29N3O6S2/c1-24(2,3)23(28)26-19(12-15-6-8-16(9-7-15)27-35(29,30)31)22-25-20(14-34-22)18-11-10-17(32-4)13-21(18)33-5/h6-11,13-14,19,27H,12H2,1-5H3,(H,26,28)(H,29,30,31)/t19-/m0/s1
InChIKeyRQOCHQZZERGEFT-IBGZPJMESA-N
MW519.65 g/mol
LogP4.49
Rot. Bonds9

About [4-[(2S)-2-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid

[4-[(2S)-2-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid (PubChem CID 24816139) has the molecular formula C24H29N3O6S2 and a molecular weight of 519.65 g/mol. Its IUPAC name is [4-[(2S)-2-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-2-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid
PubChem CID24816139
Molecular FormulaC24H29N3O6S2
Molecular Weight519.65 g/mol
Exact Mass519.15
IUPAC Name[4-[(2S)-2-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid
SMILESCOc1ccc(-c2csc([C@H](Cc3ccc(NS(=O)(=O)O)cc3)NC(=O)C(C)(C)C)n2)c(OC)c1
InChIInChI=1S/C24H29N3O6S2/c1-24(2,3)23(28)26-19(12-15-6-8-16(9-7-15)27-35(29,30)31)22-25-20(14-34-22)18-11-10-17(32-4)13-21(18)33-5/h6-11,13-14,19,27H,12H2,1-5H3,(H,26,28)(H,29,30,31)/t19-/m0/s1
InChIKeyRQOCHQZZERGEFT-IBGZPJMESA-N
XLogP4.49
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-[(2S)-2-[[2-(4-acetyl-3-methoxyphenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 166716537
[1-(4-phenyl-1,3-thiazol-2-yl)-2-[4-(sulfoamino)phenyl]ethyl]carbamic acid
CID 71225551
[4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid
CID 130434850
[4-[2-[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid
CID 66766743
[4-[2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 66767026
N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenoxy)-2-methylpropanamide
CID 92551611
[4-[(2S)-2-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 66704890
[4,4-dimethyl-1-oxo-3-phenyl-1-[[1-(4-phenyl-1,3-thiazol-2-yl)-2-[4-(sulfoamino)phenyl]ethyl]amino]pentan-2-yl]-methylcarbamic acid
CID 175296364
[4-[2-[(2-benzyl-3-methoxy-3-oxopropanoyl)amino]-2-(4-cyclopropyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 68717275
[4-[(2S)-2-[4-(2-ethoxy-2-hydroxyethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid
CID 167156187
[4-[(2S)-2-benzamido-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 46864639
[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 66695065

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(2S)-2-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid (CID 24816139) is [4-[(2S)-2-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2S)-2-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-2-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid is COc1ccc(-c2csc([C@H](Cc3ccc(NS(=O)(=O)O)cc3)NC(=O)C(C)(C)C)n2)c(OC)c1.
What is the InChIKey of [4-[(2S)-2-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid?
The InChIKey is RQOCHQZZERGEFT-IBGZPJMESA-N. The full InChI is InChI=1S/C24H29N3O6S2/c1-24(2,3)23(28)26-19(12-15-6-8-16(9-7-15)27-35(29,30)31)22-25-20(14-34-22)18-11-10-17(32-4)13-21(18)33-5/h6-11,13-14,19,27H,12H2,1-5H3,(H,26,28)(H,29,30,31)/t19-/m0/s1.
What are the key properties of [4-[(2S)-2-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid?
[4-[(2S)-2-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid has a molecular weight of 519.65 g/mol, XLogP of 4.49, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 24816139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).