[5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]phenyl] hydrogen carbonate

C27H23Cl2N3O4S — CID 118451009

IUPAC[5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]phenyl] hydrogen carbonate
SMILESCN(C)CCNC(=O)c1ccc(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2OC(=O)O)cc1
InChIInChI=1S/C27H23Cl2N3O4S/c1-32(2)12-11-30-25(33)17-5-3-16(4-6-17)20-9-7-19(14-24(20)36-27(34)35)26-31-23(15-37-26)18-8-10-21(28)22(29)13-18/h3-10,13-15H,11-12H2,1-2H3,(H,30,33)(H,34,35)
InChIKeyQYSDJQBUULCDCD-UHFFFAOYSA-N
MW556.47 g/mol
LogP6.80
Rot. Bonds8

About [5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]phenyl] hydrogen carbonate

[5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]phenyl] hydrogen carbonate (PubChem CID 118451009) has the molecular formula C27H23Cl2N3O4S and a molecular weight of 556.47 g/mol. Its IUPAC name is [5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]phenyl] hydrogen carbonate
PubChem CID118451009
Molecular FormulaC27H23Cl2N3O4S
Molecular Weight556.47 g/mol
Exact Mass555.08
IUPAC Name[5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]phenyl] hydrogen carbonate
SMILESCN(C)CCNC(=O)c1ccc(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2OC(=O)O)cc1
InChIInChI=1S/C27H23Cl2N3O4S/c1-32(2)12-11-30-25(33)17-5-3-16(4-6-17)20-9-7-19(14-24(20)36-27(34)35)26-31-23(15-37-26)18-8-10-21(28)22(29)13-18/h3-10,13-15H,11-12H2,1-2H3,(H,30,33)(H,34,35)
InChIKeyQYSDJQBUULCDCD-UHFFFAOYSA-N
XLogP6.80
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.47
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]phenyl] hydrogen carbonate
CID 118451051
[5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(thiophen-2-ylmethylcarbamoyl)phenyl]phenyl] hydrogen carbonate
CID 118450985
[2-(2-chloro-5-methylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl] hydrogen carbonate
CID 118450962
[5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)phenyl] hydrogen carbonate
CID 118450958
5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]benzoic acid
CID 71537774
5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[(2-methylpyrazol-3-yl)methylcarbamoyl]phenyl]benzoic acid
CID 71534656
4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-methoxycarbonylphenyl]benzoic acid;5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(2-pyridin-3-ylethylcarbamoyl)phenyl]benzoic acid
CID 159974117
4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 1473794
4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 141362409
2-[[4-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]benzoyl]amino]acetic acid
CID 19041001
N-[2-(dimethylamino)ethyl]-4-(2,6-diphenyl-4-pyridinyl)benzamide;dihydrochloride
CID 67598283
2-(2-chloro-5-methoxyphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 86679847

Frequently Asked Questions

What is the IUPAC name of [5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]phenyl] hydrogen carbonate?
The IUPAC name of [5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]phenyl] hydrogen carbonate (CID 118451009) is [5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]phenyl] hydrogen carbonate.
What is the SMILES notation for [5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]phenyl] hydrogen carbonate?
The canonical SMILES for [5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]phenyl] hydrogen carbonate is CN(C)CCNC(=O)c1ccc(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2OC(=O)O)cc1.
What is the InChIKey of [5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]phenyl] hydrogen carbonate?
The InChIKey is QYSDJQBUULCDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N3O4S/c1-32(2)12-11-30-25(33)17-5-3-16(4-6-17)20-9-7-19(14-24(20)36-27(34)35)26-31-23(15-37-26)18-8-10-21(28)22(29)13-18/h3-10,13-15H,11-12H2,1-2H3,(H,30,33)(H,34,35).
What are the key properties of [5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]phenyl] hydrogen carbonate?
[5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]phenyl] hydrogen carbonate has a molecular weight of 556.47 g/mol, XLogP of 6.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 118451009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).