[4-[2-[[2-(3-chlorophenyl)acetyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid

C23H20ClN3O4S3 — CID 66695073

IUPAC[4-[2-[[2-(3-chlorophenyl)acetyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
SMILESO=C(Cc1cccc(Cl)c1)NC(Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1
InChIInChI=1S/C23H20ClN3O4S3/c24-17-4-1-3-16(11-17)13-22(28)25-19(20-14-33-23(26-20)21-5-2-10-32-21)12-15-6-8-18(9-7-15)27-34(29,30)31/h1-11,14,19,27H,12-13H2,(H,25,28)(H,29,30,31)
InChIKeyJTOKCZNREAOLEP-UHFFFAOYSA-N
MW534.08 g/mol
LogP5.38
Rot. Bonds9

About [4-[2-[[2-(3-chlorophenyl)acetyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid

[4-[2-[[2-(3-chlorophenyl)acetyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid (PubChem CID 66695073) has the molecular formula C23H20ClN3O4S3 and a molecular weight of 534.08 g/mol. Its IUPAC name is [4-[2-[[2-(3-chlorophenyl)acetyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[2-[[2-(3-chlorophenyl)acetyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
PubChem CID66695073
Molecular FormulaC23H20ClN3O4S3
Molecular Weight534.08 g/mol
Exact Mass533.03
IUPAC Name[4-[2-[[2-(3-chlorophenyl)acetyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
SMILESO=C(Cc1cccc(Cl)c1)NC(Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1
InChIInChI=1S/C23H20ClN3O4S3/c24-17-4-1-3-16(11-17)13-22(28)25-19(20-14-33-23(26-20)21-5-2-10-32-21)12-15-6-8-18(9-7-15)27-34(29,30)31/h1-11,14,19,27H,12-13H2,(H,25,28)(H,29,30,31)
InChIKeyJTOKCZNREAOLEP-UHFFFAOYSA-N
XLogP5.38
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.08
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(phenylmethoxyamino)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
CID 175296273
[4-[(2S)-2-[[4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
CID 58416266
[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
sodium;[4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid;methyl N-[1-oxo-3-phenyl-1-[[2-[4-(sulfinatoamino)phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]propan-2-yl]carbamate;hydroxide
CID 157214138
methyl N-[(2R)-1-[[2-[4-[[hydroxy(dimethylidene)-λ6-sulfanyl]amino]phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 145016227
methyl N-[(2S)-1-[[(1S)-2-[4-(methylperoxysulfonylamino)phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 138458078
[4-[(2S)-2-[3-(3-chlorophenyl)propanoylamino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 23642291
[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-[2-(3-chlorothiophen-2-yl)-1,3-thiazol-4-yl]ethyl]phenyl]sulfamic acid
CID 59721441
tert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-oxobutan-2-yl]carbamate;bis(2-(3-chlorophenyl)-N-[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]acetamide);bis((1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine);thiophene-2-carbothioamide;dihydrobromide
CID 159935611
[4-[(2S)-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
CID 24856708
[4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]ethyl]phenyl]sulfamic acid
CID 57497741
4-[1-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]-sulfinatoamino]-2-[4-(sulfoamino)phenyl]ethyl]-2-thiophen-2-yl-1,3-thiazole
CID 71225476

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[2-(3-chlorophenyl)acetyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[2-[[2-(3-chlorophenyl)acetyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid (CID 66695073) is [4-[2-[[2-(3-chlorophenyl)acetyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[2-[[2-(3-chlorophenyl)acetyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[2-[[2-(3-chlorophenyl)acetyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid is O=C(Cc1cccc(Cl)c1)NC(Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1.
What is the InChIKey of [4-[2-[[2-(3-chlorophenyl)acetyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid?
The InChIKey is JTOKCZNREAOLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O4S3/c24-17-4-1-3-16(11-17)13-22(28)25-19(20-14-33-23(26-20)21-5-2-10-32-21)12-15-6-8-18(9-7-15)27-34(29,30)31/h1-11,14,19,27H,12-13H2,(H,25,28)(H,29,30,31).
What are the key properties of [4-[2-[[2-(3-chlorophenyl)acetyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid?
[4-[2-[[2-(3-chlorophenyl)acetyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid has a molecular weight of 534.08 g/mol, XLogP of 5.38, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[2-(3-chlorophenyl)acetyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 66695073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).