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

C23H38N2O3S — CID 67315771

IUPACtrans-ethyl (1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylate
SMILESCCCCc1cn(C(C)(C)C)s/c1=N/C(=O)[C@@]1(C)CC[C@@H](C(=O)OCC)C1(C)C
InChIInChI=1S/C23H38N2O3S/c1-9-11-12-16-15-25(21(3,4)5)29-18(16)24-20(27)23(8)14-13-17(22(23,6)7)19(26)28-10-2/h15,17H,9-14H2,1-8H3/b24-18+/t17-,23+/m0/s1
InChIKeyVNMGJZMKVXQICI-IKABDDMGSA-N
MW422.64 g/mol
LogP5.08
Rot. Bonds6

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

trans-ethyl (1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylate (PubChem CID 67315771) has the molecular formula C23H38N2O3S and a molecular weight of 422.64 g/mol. Its IUPAC name is trans-ethyl (1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylate
PubChem CID67315771
Molecular FormulaC23H38N2O3S
Molecular Weight422.64 g/mol
Exact Mass422.26
IUPAC Nametrans-ethyl (1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylate
SMILESCCCCc1cn(C(C)(C)C)s/c1=N/C(=O)[C@@]1(C)CC[C@@H](C(=O)OCC)C1(C)C
InChIInChI=1S/C23H38N2O3S/c1-9-11-12-16-15-25(21(3,4)5)29-18(16)24-20(27)23(8)14-13-17(22(23,6)7)19(26)28-10-2/h15,17H,9-14H2,1-8H3/b24-18+/t17-,23+/m0/s1
InChIKeyVNMGJZMKVXQICI-IKABDDMGSA-N
XLogP5.08
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.64
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylate (CID 67315771) is trans-ethyl (1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylate is CCCCc1cn(C(C)(C)C)s/c1=N/C(=O)[C@@]1(C)CC[C@@H](C(=O)OCC)C1(C)C.
What is the InChIKey of trans-ethyl (1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylate?
The InChIKey is VNMGJZMKVXQICI-IKABDDMGSA-N. The full InChI is InChI=1S/C23H38N2O3S/c1-9-11-12-16-15-25(21(3,4)5)29-18(16)24-20(27)23(8)14-13-17(22(23,6)7)19(26)28-10-2/h15,17H,9-14H2,1-8H3/b24-18+/t17-,23+/m0/s1.
What are the key properties of trans-ethyl (1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylate?
trans-ethyl (1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylate has a molecular weight of 422.64 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,3S)-3-[(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylate is sourced from PubChem (CID 67315771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).