[2-[3-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;5-chlorothiophene-2-sulfonic acid

C22H20ClN3O4S3 — CID 174498850

IUPAC[2-[3-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;5-chlorothiophene-2-sulfonic acid
SMILESCc1ccccc1C(=O)c1cnc(Nc2cccc(CN)c2)s1.O=S(=O)(O)c1ccc(Cl)s1
InChIInChI=1S/C18H17N3OS.C4H3ClO3S2/c1-12-5-2-3-8-15(12)17(22)16-11-20-18(23-16)21-14-7-4-6-13(9-14)10-19;5-3-1-2-4(9-3)10(6,7)8/h2-9,11H,10,19H2,1H3,(H,20,21);1-2H,(H,6,7,8)
InChIKeyJUNPIWMCJJAUBJ-UHFFFAOYSA-N
MW522.07 g/mol
LogP5.53
Rot. Bonds6

About [2-[3-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;5-chlorothiophene-2-sulfonic acid

[2-[3-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;5-chlorothiophene-2-sulfonic acid (PubChem CID 174498850) has the molecular formula C22H20ClN3O4S3 and a molecular weight of 522.07 g/mol. Its IUPAC name is [2-[3-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;5-chlorothiophene-2-sulfonic acid.

Molecular Properties

Compound Name[2-[3-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;5-chlorothiophene-2-sulfonic acid
PubChem CID174498850
Molecular FormulaC22H20ClN3O4S3
Molecular Weight522.07 g/mol
Exact Mass521.03
IUPAC Name[2-[3-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;5-chlorothiophene-2-sulfonic acid
SMILESCc1ccccc1C(=O)c1cnc(Nc2cccc(CN)c2)s1.O=S(=O)(O)c1ccc(Cl)s1
InChIInChI=1S/C18H17N3OS.C4H3ClO3S2/c1-12-5-2-3-8-15(12)17(22)16-11-20-18(23-16)21-14-7-4-6-13(9-14)10-19;5-3-1-2-4(9-3)10(6,7)8/h2-9,11H,10,19H2,1H3,(H,20,21);1-2H,(H,6,7,8)
InChIKeyJUNPIWMCJJAUBJ-UHFFFAOYSA-N
XLogP5.53
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.07
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]benzamide
CID 87854282
4-chloro-N-[[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide
CID 11397873
N-fluoro-N-[[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide
CID 175246075
[2-[4-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;2,4-difluoro-N-[[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide
CID 87855220
2-fluoro-N-[[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide
CID 11431608
[2-(3-aminopropylamino)-1,3-thiazol-5-yl]-(2-methylphenyl)methanone
CID 23442548
[2-(ethylamino)-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;propan-1-amine;hydrochloride
CID 142276499
(2,6-dichlorophenyl)-[2-(3-methylanilino)-1,3-thiazol-5-yl]methanone
CID 142932234
2-chloro-N-[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]-5-(trifluoromethyl)benzenesulfonamide
CID 11753209
3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]butanamide
CID 87855514
2-[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]butyl]benzenesulfonamide
CID 141075227
5-fluoro-2-methyl-N-[5-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentyl]benzenesulfonamide
CID 23442503

Frequently Asked Questions

What is the IUPAC name of [2-[3-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;5-chlorothiophene-2-sulfonic acid?
The IUPAC name of [2-[3-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;5-chlorothiophene-2-sulfonic acid (CID 174498850) is [2-[3-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;5-chlorothiophene-2-sulfonic acid.
What is the SMILES notation for [2-[3-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;5-chlorothiophene-2-sulfonic acid?
The canonical SMILES for [2-[3-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;5-chlorothiophene-2-sulfonic acid is Cc1ccccc1C(=O)c1cnc(Nc2cccc(CN)c2)s1.O=S(=O)(O)c1ccc(Cl)s1.
What is the InChIKey of [2-[3-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;5-chlorothiophene-2-sulfonic acid?
The InChIKey is JUNPIWMCJJAUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS.C4H3ClO3S2/c1-12-5-2-3-8-15(12)17(22)16-11-20-18(23-16)21-14-7-4-6-13(9-14)10-19;5-3-1-2-4(9-3)10(6,7)8/h2-9,11H,10,19H2,1H3,(H,20,21);1-2H,(H,6,7,8).
What are the key properties of [2-[3-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;5-chlorothiophene-2-sulfonic acid?
[2-[3-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;5-chlorothiophene-2-sulfonic acid has a molecular weight of 522.07 g/mol, XLogP of 5.53, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;5-chlorothiophene-2-sulfonic acid is sourced from PubChem (CID 174498850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).