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

C23H38N2O3S — CID 67315841

IUPACtrans-(1S,3R)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1-ethyl-2,2,3-trimethylcyclopentane-1-carboxylic acid
SMILESCCCCc1cn(C(C)(C)C)s/c1=N\C(=O)[C@]1(C)CC[C@](CC)(C(=O)O)C1(C)C
InChIInChI=1S/C23H38N2O3S/c1-9-11-12-16-15-25(20(3,4)5)29-17(16)24-18(26)22(8)13-14-23(10-2,19(27)28)21(22,6)7/h15H,9-14H2,1-8H3,(H,27,28)/b24-17-/t22-,23+/m0/s1
InChIKeyYOWGBLDCSQZYRC-LPWMFBGFSA-N
MW422.64 g/mol
LogP5.38
Rot. Bonds6

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

trans-(1S,3R)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1-ethyl-2,2,3-trimethylcyclopentane-1-carboxylic acid (PubChem CID 67315841) has the molecular formula C23H38N2O3S and a molecular weight of 422.64 g/mol. Its IUPAC name is trans-(1S,3R)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1-ethyl-2,2,3-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1-ethyl-2,2,3-trimethylcyclopentane-1-carboxylic acid
PubChem CID67315841
Molecular FormulaC23H38N2O3S
Molecular Weight422.64 g/mol
Exact Mass422.26
IUPAC Nametrans-(1S,3R)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1-ethyl-2,2,3-trimethylcyclopentane-1-carboxylic acid
SMILESCCCCc1cn(C(C)(C)C)s/c1=N\C(=O)[C@]1(C)CC[C@](CC)(C(=O)O)C1(C)C
InChIInChI=1S/C23H38N2O3S/c1-9-11-12-16-15-25(20(3,4)5)29-17(16)24-18(26)22(8)13-14-23(10-2,19(27)28)21(22,6)7/h15H,9-14H2,1-8H3,(H,27,28)/b24-17-/t22-,23+/m0/s1
InChIKeyYOWGBLDCSQZYRC-LPWMFBGFSA-N
XLogP5.38
TPSA71.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.64
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1-ethyl-2,2,3-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1-ethyl-2,2,3-trimethylcyclopentane-1-carboxylic acid (CID 67315841) is trans-(1S,3R)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1-ethyl-2,2,3-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3R)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1-ethyl-2,2,3-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3R)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1-ethyl-2,2,3-trimethylcyclopentane-1-carboxylic acid is CCCCc1cn(C(C)(C)C)s/c1=N\C(=O)[C@]1(C)CC[C@](CC)(C(=O)O)C1(C)C.
What is the InChIKey of trans-(1S,3R)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1-ethyl-2,2,3-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is YOWGBLDCSQZYRC-LPWMFBGFSA-N. The full InChI is InChI=1S/C23H38N2O3S/c1-9-11-12-16-15-25(20(3,4)5)29-17(16)24-18(26)22(8)13-14-23(10-2,19(27)28)21(22,6)7/h15H,9-14H2,1-8H3,(H,27,28)/b24-17-/t22-,23+/m0/s1.
What are the key properties of trans-(1S,3R)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1-ethyl-2,2,3-trimethylcyclopentane-1-carboxylic acid?
trans-(1S,3R)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1-ethyl-2,2,3-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 422.64 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-1-ethyl-2,2,3-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 67315841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).