[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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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).