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

C28H18Cl2N2O4S2 — CID 118450985

IUPAC[5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(thiophen-2-ylmethylcarbamoyl)phenyl]phenyl] hydrogen carbonate
SMILESO=C(O)Oc1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)ccc1-c1ccc(C(=O)NCc2cccs2)cc1
InChIInChI=1S/C28H18Cl2N2O4S2/c29-22-10-8-18(12-23(22)30)24-15-38-27(32-24)19-7-9-21(25(13-19)36-28(34)35)16-3-5-17(6-4-16)26(33)31-14-20-2-1-11-37-20/h1-13,15H,14H2,(H,31,33)(H,34,35)
InChIKeyACRNYCKFNHCNPH-UHFFFAOYSA-N
MW581.50 g/mol
LogP8.50
Rot. Bonds7

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

[5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(thiophen-2-ylmethylcarbamoyl)phenyl]phenyl] hydrogen carbonate (PubChem CID 118450985) has the molecular formula C28H18Cl2N2O4S2 and a molecular weight of 581.50 g/mol. Its IUPAC name is [5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(thiophen-2-ylmethylcarbamoyl)phenyl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(thiophen-2-ylmethylcarbamoyl)phenyl]phenyl] hydrogen carbonate
PubChem CID118450985
Molecular FormulaC28H18Cl2N2O4S2
Molecular Weight581.50 g/mol
Exact Mass580.01
IUPAC Name[5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(thiophen-2-ylmethylcarbamoyl)phenyl]phenyl] hydrogen carbonate
SMILESO=C(O)Oc1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)ccc1-c1ccc(C(=O)NCc2cccs2)cc1
InChIInChI=1S/C28H18Cl2N2O4S2/c29-22-10-8-18(12-23(22)30)24-15-38-27(32-24)19-7-9-21(25(13-19)36-28(34)35)16-3-5-17(6-4-16)26(33)31-14-20-2-1-11-37-20/h1-13,15H,14H2,(H,31,33)(H,34,35)
InChIKeyACRNYCKFNHCNPH-UHFFFAOYSA-N
XLogP8.50
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.50
LogP ≤ 58.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(thiophen-2-ylmethylcarbamoyl)phenyl]phenyl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]phenyl] hydrogen carbonate
CID 118451009
[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-(pyridin-4-ylmethylcarbamoyl)phenyl]benzoic acid
CID 71537774
[5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)phenyl] hydrogen carbonate
CID 118450958
[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-[4-[(2-methylpyrazol-3-yl)methylcarbamoyl]phenyl]benzoic acid
CID 71534656
4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 1473794
N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]benzamide
CID 108725348
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-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 141362409
N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyridine-4-carboxamide
CID 108739638
2,3,6-trichloro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide
CID 108738492

Frequently Asked Questions

What is the IUPAC name of [5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(thiophen-2-ylmethylcarbamoyl)phenyl]phenyl] hydrogen carbonate?
The IUPAC name of [5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(thiophen-2-ylmethylcarbamoyl)phenyl]phenyl] hydrogen carbonate (CID 118450985) is [5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(thiophen-2-ylmethylcarbamoyl)phenyl]phenyl] hydrogen carbonate.
What is the SMILES notation for [5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(thiophen-2-ylmethylcarbamoyl)phenyl]phenyl] hydrogen carbonate?
The canonical SMILES for [5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(thiophen-2-ylmethylcarbamoyl)phenyl]phenyl] hydrogen carbonate is O=C(O)Oc1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)ccc1-c1ccc(C(=O)NCc2cccs2)cc1.
What is the InChIKey of [5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(thiophen-2-ylmethylcarbamoyl)phenyl]phenyl] hydrogen carbonate?
The InChIKey is ACRNYCKFNHCNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl2N2O4S2/c29-22-10-8-18(12-23(22)30)24-15-38-27(32-24)19-7-9-21(25(13-19)36-28(34)35)16-3-5-17(6-4-16)26(33)31-14-20-2-1-11-37-20/h1-13,15H,14H2,(H,31,33)(H,34,35).
What are the key properties of [5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(thiophen-2-ylmethylcarbamoyl)phenyl]phenyl] hydrogen carbonate?
[5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(thiophen-2-ylmethylcarbamoyl)phenyl]phenyl] hydrogen carbonate has a molecular weight of 581.50 g/mol, XLogP of 8.50, 7 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-(thiophen-2-ylmethylcarbamoyl)phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 118450985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).