1-[3-[2-[2-chloro-4-(1,3-thiazol-4-ylamino)sulfanylanilino]-5-methylphenyl]imidazolidin-1-yl]ethanone

C21H22ClN5OS2 — CID 155016649

IUPAC1-[3-[2-[2-chloro-4-(1,3-thiazol-4-ylamino)sulfanylanilino]-5-methylphenyl]imidazolidin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(C)ccc2Nc2ccc(SNc3cscn3)cc2Cl)C1
InChIInChI=1S/C21H22ClN5OS2/c1-14-3-5-19(20(9-14)27-8-7-26(13-27)15(2)28)24-18-6-4-16(10-17(18)22)30-25-21-11-29-12-23-21/h3-6,9-12,24-25H,7-8,13H2,1-2H3
InChIKeyUDPGIRQZZMZBHR-UHFFFAOYSA-N
MW460.03 g/mol
LogP5.59
Rot. Bonds6

About 1-[3-[2-[2-chloro-4-(1,3-thiazol-4-ylamino)sulfanylanilino]-5-methylphenyl]imidazolidin-1-yl]ethanone

1-[3-[2-[2-chloro-4-(1,3-thiazol-4-ylamino)sulfanylanilino]-5-methylphenyl]imidazolidin-1-yl]ethanone (PubChem CID 155016649) has the molecular formula C21H22ClN5OS2 and a molecular weight of 460.03 g/mol. Its IUPAC name is 1-[3-[2-[2-chloro-4-(1,3-thiazol-4-ylamino)sulfanylanilino]-5-methylphenyl]imidazolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[2-[2-chloro-4-(1,3-thiazol-4-ylamino)sulfanylanilino]-5-methylphenyl]imidazolidin-1-yl]ethanone
PubChem CID155016649
Molecular FormulaC21H22ClN5OS2
Molecular Weight460.03 g/mol
Exact Mass459.10
IUPAC Name1-[3-[2-[2-chloro-4-(1,3-thiazol-4-ylamino)sulfanylanilino]-5-methylphenyl]imidazolidin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(C)ccc2Nc2ccc(SNc3cscn3)cc2Cl)C1
InChIInChI=1S/C21H22ClN5OS2/c1-14-3-5-19(20(9-14)27-8-7-26(13-27)15(2)28)24-18-6-4-16(10-17(18)22)30-25-21-11-29-12-23-21/h3-6,9-12,24-25H,7-8,13H2,1-2H3
InChIKeyUDPGIRQZZMZBHR-UHFFFAOYSA-N
XLogP5.59
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.03
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 148875189
N-[4-[4-fluoro-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]anilino]phenyl]sulfanyl-1,3-thiazol-4-amine
CID 129136298
1-[4-(2-chloro-4-methylanilino)piperidin-1-yl]ethanone
CID 43772607
1-[4-[6-(2,4-dimethylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858448
1-[4-[2-(2,4-dichloroanilino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914949
5-chloro-4-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)anilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 129136297
4-acetyl-N-(2-chloro-4-methylphenyl)-1,4-diazepane-1-carbothioamide
CID 3550646
1-[4-[2-(aminomethyl)-5-methylphenyl]piperazin-1-yl]ethanone
CID 62307234
2-chloro-4-methyl-N-(4-methylphenyl)sulfanylaniline
CID 143960301
4-(2,4-dichlorophenyl)-N-(5-methyl-2-pyridinyl)piperazine-1-carboxamide
CID 159848702
6-(4-acetylpiperazin-1-yl)-N-(2,5-dimethylphenyl)pyrimidine-4-carboxamide
CID 109345915
1-[4-[6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858485

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[2-chloro-4-(1,3-thiazol-4-ylamino)sulfanylanilino]-5-methylphenyl]imidazolidin-1-yl]ethanone?
The IUPAC name of 1-[3-[2-[2-chloro-4-(1,3-thiazol-4-ylamino)sulfanylanilino]-5-methylphenyl]imidazolidin-1-yl]ethanone (CID 155016649) is 1-[3-[2-[2-chloro-4-(1,3-thiazol-4-ylamino)sulfanylanilino]-5-methylphenyl]imidazolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[2-[2-chloro-4-(1,3-thiazol-4-ylamino)sulfanylanilino]-5-methylphenyl]imidazolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[2-[2-chloro-4-(1,3-thiazol-4-ylamino)sulfanylanilino]-5-methylphenyl]imidazolidin-1-yl]ethanone is CC(=O)N1CCN(c2cc(C)ccc2Nc2ccc(SNc3cscn3)cc2Cl)C1.
What is the InChIKey of 1-[3-[2-[2-chloro-4-(1,3-thiazol-4-ylamino)sulfanylanilino]-5-methylphenyl]imidazolidin-1-yl]ethanone?
The InChIKey is UDPGIRQZZMZBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5OS2/c1-14-3-5-19(20(9-14)27-8-7-26(13-27)15(2)28)24-18-6-4-16(10-17(18)22)30-25-21-11-29-12-23-21/h3-6,9-12,24-25H,7-8,13H2,1-2H3.
What are the key properties of 1-[3-[2-[2-chloro-4-(1,3-thiazol-4-ylamino)sulfanylanilino]-5-methylphenyl]imidazolidin-1-yl]ethanone?
1-[3-[2-[2-chloro-4-(1,3-thiazol-4-ylamino)sulfanylanilino]-5-methylphenyl]imidazolidin-1-yl]ethanone has a molecular weight of 460.03 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[2-chloro-4-(1,3-thiazol-4-ylamino)sulfanylanilino]-5-methylphenyl]imidazolidin-1-yl]ethanone is sourced from PubChem (CID 155016649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).