[4-[(1S)-1-(N-acetyl-3-methoxyanilino)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid

C24H23N3O5S3 — CID 175296286

IUPAC[4-[(1S)-1-(N-acetyl-3-methoxyanilino)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
SMILESCOc1cccc(N(C(C)=O)[C@@](C)(c2ccc(NS(=O)(=O)O)cc2)c2csc(-c3cccs3)n2)c1
InChIInChI=1S/C24H23N3O5S3/c1-16(28)27(19-6-4-7-20(14-19)32-3)24(2,17-9-11-18(12-10-17)26-35(29,30)31)22-15-34-23(25-22)21-8-5-13-33-21/h4-15,26H,1-3H3,(H,29,30,31)/t24-/m0/s1
InChIKeyXBLXLYVJIKQCOM-DEOSSOPVSA-N
MW529.67 g/mol
LogP5.41
Rot. Bonds8

About [4-[(1S)-1-(N-acetyl-3-methoxyanilino)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid

[4-[(1S)-1-(N-acetyl-3-methoxyanilino)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid (PubChem CID 175296286) has the molecular formula C24H23N3O5S3 and a molecular weight of 529.67 g/mol. Its IUPAC name is [4-[(1S)-1-(N-acetyl-3-methoxyanilino)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(1S)-1-(N-acetyl-3-methoxyanilino)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
PubChem CID175296286
Molecular FormulaC24H23N3O5S3
Molecular Weight529.67 g/mol
Exact Mass529.08
IUPAC Name[4-[(1S)-1-(N-acetyl-3-methoxyanilino)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
SMILESCOc1cccc(N(C(C)=O)[C@@](C)(c2ccc(NS(=O)(=O)O)cc2)c2csc(-c3cccs3)n2)c1
InChIInChI=1S/C24H23N3O5S3/c1-16(28)27(19-6-4-7-20(14-19)32-3)24(2,17-9-11-18(12-10-17)26-35(29,30)31)22-15-34-23(25-22)21-8-5-13-33-21/h4-15,26H,1-3H3,(H,29,30,31)/t24-/m0/s1
InChIKeyXBLXLYVJIKQCOM-DEOSSOPVSA-N
XLogP5.41
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.67
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(3-methoxyphenyl)sulfonyl-(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]sulfamic acid
CID 171348267
N-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 24513683
methyl 2-methyl-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)propanoate
CID 116890129
[4-[2-[[2-(3-chlorophenyl)acetyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
CID 66695073
[4-[2-(phenylmethoxyamino)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
CID 175296273
[4-[[1-(2-thiophen-2-yl-1,3-thiazol-4-yl)cyclopropyl]methyl]phenyl]sulfamic acid
CID 161018253
N-(3,5-dimethoxyphenyl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 9441109
2-(N-acetyl-3-methoxyanilino)-N-(4-tert-butylphenyl)acetamide
CID 113173405
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 27793502
[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
CID 166065515
3-methoxy-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide
CID 4527013
4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(3-methoxyphenyl)thiophene-2-sulfonamide
CID 50839340

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-(N-acetyl-3-methoxyanilino)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(1S)-1-(N-acetyl-3-methoxyanilino)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid (CID 175296286) is [4-[(1S)-1-(N-acetyl-3-methoxyanilino)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(1S)-1-(N-acetyl-3-methoxyanilino)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(1S)-1-(N-acetyl-3-methoxyanilino)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid is COc1cccc(N(C(C)=O)[C@@](C)(c2ccc(NS(=O)(=O)O)cc2)c2csc(-c3cccs3)n2)c1.
What is the InChIKey of [4-[(1S)-1-(N-acetyl-3-methoxyanilino)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid?
The InChIKey is XBLXLYVJIKQCOM-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H23N3O5S3/c1-16(28)27(19-6-4-7-20(14-19)32-3)24(2,17-9-11-18(12-10-17)26-35(29,30)31)22-15-34-23(25-22)21-8-5-13-33-21/h4-15,26H,1-3H3,(H,29,30,31)/t24-/m0/s1.
What are the key properties of [4-[(1S)-1-(N-acetyl-3-methoxyanilino)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid?
[4-[(1S)-1-(N-acetyl-3-methoxyanilino)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid has a molecular weight of 529.67 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-1-(N-acetyl-3-methoxyanilino)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 175296286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).