(4R)-3-(2-chloro-2,2-difluoroacetyl)-1,3-thiazolidine-4-carboxylic acid

C6H6ClF2NO3S — CID 53215684

IUPAC(4R)-3-(2-chloro-2,2-difluoroacetyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CSCN1C(=O)C(F)(F)Cl
InChIInChI=1S/C6H6ClF2NO3S/c7-6(8,9)5(13)10-2-14-1-3(10)4(11)12/h3H,1-2H2,(H,11,12)/t3-/m0/s1
InChIKeyQTDUWZXXPUHXMN-VKHMYHEASA-N
MW245.63 g/mol
LogP0.80
Rot. Bonds2

About (4R)-3-(2-chloro-2,2-difluoroacetyl)-1,3-thiazolidine-4-carboxylic acid

(4R)-3-(2-chloro-2,2-difluoroacetyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 53215684) has the molecular formula C6H6ClF2NO3S and a molecular weight of 245.63 g/mol. Its IUPAC name is (4R)-3-(2-chloro-2,2-difluoroacetyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-(2-chloro-2,2-difluoroacetyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID53215684
Molecular FormulaC6H6ClF2NO3S
Molecular Weight245.63 g/mol
Exact Mass244.97
IUPAC Name(4R)-3-(2-chloro-2,2-difluoroacetyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CSCN1C(=O)C(F)(F)Cl
InChIInChI=1S/C6H6ClF2NO3S/c7-6(8,9)5(13)10-2-14-1-3(10)4(11)12/h3H,1-2H2,(H,11,12)/t3-/m0/s1
InChIKeyQTDUWZXXPUHXMN-VKHMYHEASA-N
XLogP0.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.63
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R)-3-(2-amino-2-ethylbutanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 79814048
(4R)-3-(2-chloroacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 93494384
(4R)-3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61204589
3-acetyl-1,3-thiazolidine-4-carboxylic acid;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane
CID 13254309
(4R)-3-(2-aminoacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 61161157
(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 688405
(4R)-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 62969694
3-(1-aminocyclopropanecarbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 65466419
(4R)-3-(trifluoromethylsulfonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61141627
3-(trifluoromethylsulfonyl)-1,3-thiazolidine-4-carboxylic acid
CID 43172894
(4R)-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 106431555
3-(3-aminopropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61157082

Frequently Asked Questions

What is the IUPAC name of (4R)-3-(2-chloro-2,2-difluoroacetyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-(2-chloro-2,2-difluoroacetyl)-1,3-thiazolidine-4-carboxylic acid (CID 53215684) is (4R)-3-(2-chloro-2,2-difluoroacetyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-(2-chloro-2,2-difluoroacetyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-(2-chloro-2,2-difluoroacetyl)-1,3-thiazolidine-4-carboxylic acid is O=C(O)[C@@H]1CSCN1C(=O)C(F)(F)Cl.
What is the InChIKey of (4R)-3-(2-chloro-2,2-difluoroacetyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is QTDUWZXXPUHXMN-VKHMYHEASA-N. The full InChI is InChI=1S/C6H6ClF2NO3S/c7-6(8,9)5(13)10-2-14-1-3(10)4(11)12/h3H,1-2H2,(H,11,12)/t3-/m0/s1.
What are the key properties of (4R)-3-(2-chloro-2,2-difluoroacetyl)-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-(2-chloro-2,2-difluoroacetyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 245.63 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-(2-chloro-2,2-difluoroacetyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 53215684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).