cis-(1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid

C22H36N2O3S — CID 67315569

IUPACcis-(1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid
SMILESCCCCc1cn(C(C)(C)C)s/c1=N/C(=O)[C@@]1(C)CC[C@@](C)(C(=O)O)C1(C)C
InChIInChI=1S/C22H36N2O3S/c1-9-10-11-15-14-24(19(2,3)4)28-16(15)23-17(25)21(7)12-13-22(8,18(26)27)20(21,5)6/h14H,9-13H2,1-8H3,(H,26,27)/b23-16+/t21-,22+/m1/s1
InChIKeyOWTMRPJYIIUTSP-ZBWFQAOJSA-N
MW408.61 g/mol
LogP4.99
Rot. Bonds5

About cis-(1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid (PubChem CID 67315569) has the molecular formula C22H36N2O3S and a molecular weight of 408.61 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid
PubChem CID67315569
Molecular FormulaC22H36N2O3S
Molecular Weight408.61 g/mol
Exact Mass408.24
IUPAC Namecis-(1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid
SMILESCCCCc1cn(C(C)(C)C)s/c1=N/C(=O)[C@@]1(C)CC[C@@](C)(C(=O)O)C1(C)C
InChIInChI=1S/C22H36N2O3S/c1-9-10-11-15-14-24(19(2,3)4)28-16(15)23-17(25)21(7)12-13-22(8,18(26)27)20(21,5)6/h14H,9-13H2,1-8H3,(H,26,27)/b23-16+/t21-,22+/m1/s1
InChIKeyOWTMRPJYIIUTSP-ZBWFQAOJSA-N
XLogP4.99
TPSA71.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.61
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid (CID 67315569) is cis-(1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid is CCCCc1cn(C(C)(C)C)s/c1=N/C(=O)[C@@]1(C)CC[C@@](C)(C(=O)O)C1(C)C.
What is the InChIKey of cis-(1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid?
The InChIKey is OWTMRPJYIIUTSP-ZBWFQAOJSA-N. The full InChI is InChI=1S/C22H36N2O3S/c1-9-10-11-15-14-24(19(2,3)4)28-16(15)23-17(25)21(7)12-13-22(8,18(26)27)20(21,5)6/h14H,9-13H2,1-8H3,(H,26,27)/b23-16+/t21-,22+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid has a molecular weight of 408.61 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 67315569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).