(1-cyclohexyl-2-methylpropyl) 4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate

C22H29NO2S2 — CID 167792761

IUPAC(1-cyclohexyl-2-methylpropyl) 4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
SMILESCc1csc(SCc2ccc(C(=O)OC(C(C)C)C3CCCCC3)cc2)n1
InChIInChI=1S/C22H29NO2S2/c1-15(2)20(18-7-5-4-6-8-18)25-21(24)19-11-9-17(10-12-19)14-27-22-23-16(3)13-26-22/h9-13,15,18,20H,4-8,14H2,1-3H3
InChIKeyUXJQSWBAUVTZMW-UHFFFAOYSA-N
MW403.61 g/mol
LogP6.51
Rot. Bonds7

About (1-cyclohexyl-2-methylpropyl) 4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate

(1-cyclohexyl-2-methylpropyl) 4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate (PubChem CID 167792761) has the molecular formula C22H29NO2S2 and a molecular weight of 403.61 g/mol. Its IUPAC name is (1-cyclohexyl-2-methylpropyl) 4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name(1-cyclohexyl-2-methylpropyl) 4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
PubChem CID167792761
Molecular FormulaC22H29NO2S2
Molecular Weight403.61 g/mol
Exact Mass403.16
IUPAC Name(1-cyclohexyl-2-methylpropyl) 4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
SMILESCc1csc(SCc2ccc(C(=O)OC(C(C)C)C3CCCCC3)cc2)n1
InChIInChI=1S/C22H29NO2S2/c1-15(2)20(18-7-5-4-6-8-18)25-21(24)19-11-9-17(10-12-19)14-27-22-23-16(3)13-26-22/h9-13,15,18,20H,4-8,14H2,1-3H3
InChIKeyUXJQSWBAUVTZMW-UHFFFAOYSA-N
XLogP6.51
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-cyclohexyl-2-methylpropyl) 4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of (1-cyclohexyl-2-methylpropyl) 4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate (CID 167792761) is (1-cyclohexyl-2-methylpropyl) 4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for (1-cyclohexyl-2-methylpropyl) 4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for (1-cyclohexyl-2-methylpropyl) 4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate is Cc1csc(SCc2ccc(C(=O)OC(C(C)C)C3CCCCC3)cc2)n1.
What is the InChIKey of (1-cyclohexyl-2-methylpropyl) 4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate?
The InChIKey is UXJQSWBAUVTZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2S2/c1-15(2)20(18-7-5-4-6-8-18)25-21(24)19-11-9-17(10-12-19)14-27-22-23-16(3)13-26-22/h9-13,15,18,20H,4-8,14H2,1-3H3.
What are the key properties of (1-cyclohexyl-2-methylpropyl) 4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate?
(1-cyclohexyl-2-methylpropyl) 4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate has a molecular weight of 403.61 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexyl-2-methylpropyl) 4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 167792761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).