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

C21H34N2O4S — CID 46202457

IUPACcis-(1S,3R)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-3-hydroxy-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCCCCc1cn(C(C)(C)C)s/c1=N\C(=O)[C@@]1(O)CC[C@](C)(C(=O)O)C1(C)C
InChIInChI=1S/C21H34N2O4S/c1-8-9-10-14-13-23(18(2,3)4)28-15(14)22-16(24)21(27)12-11-20(7,17(25)26)19(21,5)6/h13,27H,8-12H2,1-7H3,(H,25,26)/b22-15-/t20-,21+/m1/s1
InChIKeyUCJKLBQFQOCPLM-LPJDDIMUSA-N
MW410.58 g/mol
LogP3.72
Rot. Bonds5

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

cis-(1S,3R)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-3-hydroxy-1,2,2-trimethylcyclopentane-1-carboxylic acid (PubChem CID 46202457) has the molecular formula C21H34N2O4S and a molecular weight of 410.58 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-3-hydroxy-1,2,2-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-3-hydroxy-1,2,2-trimethylcyclopentane-1-carboxylic acid
PubChem CID46202457
Molecular FormulaC21H34N2O4S
Molecular Weight410.58 g/mol
Exact Mass410.22
IUPAC Namecis-(1S,3R)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-3-hydroxy-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCCCCc1cn(C(C)(C)C)s/c1=N\C(=O)[C@@]1(O)CC[C@](C)(C(=O)O)C1(C)C
InChIInChI=1S/C21H34N2O4S/c1-8-9-10-14-13-23(18(2,3)4)28-15(14)22-16(24)21(27)12-11-20(7,17(25)26)19(21,5)6/h13,27H,8-12H2,1-7H3,(H,25,26)/b22-15-/t20-,21+/m1/s1
InChIKeyUCJKLBQFQOCPLM-LPJDDIMUSA-N
XLogP3.72
TPSA91.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-3-hydroxy-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-3-hydroxy-1,2,2-trimethylcyclopentane-1-carboxylic acid (CID 46202457) is cis-(1S,3R)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-3-hydroxy-1,2,2-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-3-hydroxy-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-3-hydroxy-1,2,2-trimethylcyclopentane-1-carboxylic acid is CCCCc1cn(C(C)(C)C)s/c1=N\C(=O)[C@@]1(O)CC[C@](C)(C(=O)O)C1(C)C.
What is the InChIKey of cis-(1S,3R)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-3-hydroxy-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is UCJKLBQFQOCPLM-LPJDDIMUSA-N. The full InChI is InChI=1S/C21H34N2O4S/c1-8-9-10-14-13-23(18(2,3)4)28-15(14)22-16(24)21(27)12-11-20(7,17(25)26)19(21,5)6/h13,27H,8-12H2,1-7H3,(H,25,26)/b22-15-/t20-,21+/m1/s1.
What are the key properties of cis-(1S,3R)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-3-hydroxy-1,2,2-trimethylcyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-3-hydroxy-1,2,2-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 410.58 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-3-hydroxy-1,2,2-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 46202457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).