[5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid

C20H14Cl3F3N2O2S — CID 90021681

IUPAC[5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
SMILESO=C(O)NC1CCc2cc(C3=NSC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)ccc21
InChIInChI=1S/C20H14Cl3F3N2O2S/c21-13-6-11(7-14(22)17(13)23)19(20(24,25)26)8-16(28-31-19)10-1-3-12-9(5-10)2-4-15(12)27-18(29)30/h1,3,5-7,15,27H,2,4,8H2,(H,29,30)
InChIKeyCZPIYKIQLRDJCW-UHFFFAOYSA-N
MW509.76 g/mol
LogP7.20
Rot. Bonds3

About [5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid

[5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid (PubChem CID 90021681) has the molecular formula C20H14Cl3F3N2O2S and a molecular weight of 509.76 g/mol. Its IUPAC name is [5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid.

Molecular Properties

Compound Name[5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
PubChem CID90021681
Molecular FormulaC20H14Cl3F3N2O2S
Molecular Weight509.76 g/mol
Exact Mass507.98
IUPAC Name[5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
SMILESO=C(O)NC1CCc2cc(C3=NSC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)ccc21
InChIInChI=1S/C20H14Cl3F3N2O2S/c21-13-6-11(7-14(22)17(13)23)19(20(24,25)26)8-16(28-31-19)10-1-3-12-9(5-10)2-4-15(12)27-18(29)30/h1,3,5-7,15,27H,2,4,8H2,(H,29,30)
InChIKeyCZPIYKIQLRDJCW-UHFFFAOYSA-N
XLogP7.20
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.76
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-(2-oxothietan-3-yl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzamide
CID 89444423
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methylbenzoic acid;1,1-dioxothietan-3-amine;hydrochloride
CID 158310853
2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzonitrile
CID 89444718
6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-(2,2,2-trifluoroethyl)spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxamide
CID 121482685
4-[2-ethyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzoyl]-1-propan-2-ylpiperazin-2-one
CID 90646280
3-methyl-N-(pyrimidin-4-ylmethyl)-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]thiophene-2-carboxamide
CID 87055490
(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)carbamic acid
CID 118139241
5-(3,5-dichlorophenyl)-3-(3,4-dimethylphenyl)-5-(trifluoromethyl)-4H-1,2-thiazole;N-(1-methyl-2-oxopyrrolidin-3-yl)formamide
CID 142461257
[(1R)-5-(5-ethyl-1,2-oxazol-3-yl)-2,3-dihydro-1H-inden-1-yl]carbamic acid
CID 139413144
[6-[2-(hydroxymethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamic acid
CID 69074757
butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methylbenzoate
CID 89444682
3-methoxy-N-[5-[(5S)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]-2,3-dihydro-1H-inden-1-yl]propanamide
CID 155251445

Frequently Asked Questions

What is the IUPAC name of [5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid?
The IUPAC name of [5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid (CID 90021681) is [5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid.
What is the SMILES notation for [5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid?
The canonical SMILES for [5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid is O=C(O)NC1CCc2cc(C3=NSC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)ccc21.
What is the InChIKey of [5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid?
The InChIKey is CZPIYKIQLRDJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl3F3N2O2S/c21-13-6-11(7-14(22)17(13)23)19(20(24,25)26)8-16(28-31-19)10-1-3-12-9(5-10)2-4-15(12)27-18(29)30/h1,3,5-7,15,27H,2,4,8H2,(H,29,30).
What are the key properties of [5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid?
[5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid has a molecular weight of 509.76 g/mol, XLogP of 7.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid is sourced from PubChem (CID 90021681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).