trans-(1S,3S)-3-(5-benzylsulfanyl-1,3-thiazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid

C16H17NO2S2 — CID 155059028

IUPACtrans-(1S,3S)-3-(5-benzylsulfanyl-1,3-thiazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@@H](C(=O)O)[C@@H]1c1ncc(SCc2ccccc2)s1
InChIInChI=1S/C16H17NO2S2/c1-16(2)12(13(16)15(18)19)14-17-8-11(21-14)20-9-10-6-4-3-5-7-10/h3-8,12-13H,9H2,1-2H3,(H,18,19)/t12-,13-/m1/s1
InChIKeyQGKLBKYHGFFEDR-CHWSQXEVSA-N
MW319.45 g/mol
LogP4.26
Rot. Bonds5

About trans-(1S,3S)-3-(5-benzylsulfanyl-1,3-thiazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1S,3S)-3-(5-benzylsulfanyl-1,3-thiazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 155059028) has the molecular formula C16H17NO2S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is trans-(1S,3S)-3-(5-benzylsulfanyl-1,3-thiazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-(5-benzylsulfanyl-1,3-thiazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID155059028
Molecular FormulaC16H17NO2S2
Molecular Weight319.45 g/mol
Exact Mass319.07
IUPAC Nametrans-(1S,3S)-3-(5-benzylsulfanyl-1,3-thiazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@@H](C(=O)O)[C@@H]1c1ncc(SCc2ccccc2)s1
InChIInChI=1S/C16H17NO2S2/c1-16(2)12(13(16)15(18)19)14-17-8-11(21-14)20-9-10-6-4-3-5-7-10/h3-8,12-13H,9H2,1-2H3,(H,18,19)/t12-,13-/m1/s1
InChIKeyQGKLBKYHGFFEDR-CHWSQXEVSA-N
XLogP4.26
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-benzylsulfanyl-1,3-thiazol-2-yl)-3-phenylpropanamide
CID 88549047
trans-(1S,3S)-2,2-dimethyl-3-(2-methyl-3-pyridinyl)cyclopropane-1-carboxylic acid
CID 178199459
1-(5-benzylsulfanyl-2,2-dimethyl-1,3,4-thiadiazol-3-yl)-2,2-dimethylpropan-1-one
CID 123289876
3-[(2-amino-1,3-thiazol-5-yl)sulfanylmethyl]benzamide
CID 24692167
2-benzylsulfanyl-4,4-dimethyl-5H-1,3-thiazole
CID 134896543
2,2-dimethyl-3-(3-methylfuran-2-yl)cyclopropane-1-carboxylic acid
CID 126974650
methyl 2-benzylsulfanyl-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 14041051
methyl 2-benzylsulfanylpyrimidine-5-carboxylate
CID 57450173
1-(5-benzylsulfanyl-3-methylimidazol-4-yl)-2-bromoethanone
CID 19810956
2,2-dimethyl-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 64837289
trans-(1S,3S)-3-(4-ethoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 94768881
2-benzylsulfanyl-5-bromothiophene
CID 121378629

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-(5-benzylsulfanyl-1,3-thiazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-(5-benzylsulfanyl-1,3-thiazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 155059028) is trans-(1S,3S)-3-(5-benzylsulfanyl-1,3-thiazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-(5-benzylsulfanyl-1,3-thiazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-(5-benzylsulfanyl-1,3-thiazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@@H](C(=O)O)[C@@H]1c1ncc(SCc2ccccc2)s1.
What is the InChIKey of trans-(1S,3S)-3-(5-benzylsulfanyl-1,3-thiazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is QGKLBKYHGFFEDR-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H17NO2S2/c1-16(2)12(13(16)15(18)19)14-17-8-11(21-14)20-9-10-6-4-3-5-7-10/h3-8,12-13H,9H2,1-2H3,(H,18,19)/t12-,13-/m1/s1.
What are the key properties of trans-(1S,3S)-3-(5-benzylsulfanyl-1,3-thiazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1S,3S)-3-(5-benzylsulfanyl-1,3-thiazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 319.45 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-(5-benzylsulfanyl-1,3-thiazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 155059028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).