dicyclohexyl-[[4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-2-pyridinyl]imino]-oxo-λ6-sulfane

C29H37N3OS2 — CID 23725496

IUPACdicyclohexyl-[[4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-2-pyridinyl]imino]-oxo-λ6-sulfane
SMILESCCc1nc(-c2cccc(C)c2)c(-c2ccnc(N=S(=O)(C3CCCCC3)C3CCCCC3)c2)s1
InChIInChI=1S/C29H37N3OS2/c1-3-27-31-28(22-12-10-11-21(2)19-22)29(34-27)23-17-18-30-26(20-23)32-35(33,24-13-6-4-7-14-24)25-15-8-5-9-16-25/h10-12,17-20,24-25H,3-9,13-16H2,1-2H3
InChIKeyGINQVSMVDXDXLS-UHFFFAOYSA-N
MW507.77 g/mol
LogP8.51
Rot. Bonds6

About dicyclohexyl-[[4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-2-pyridinyl]imino]-oxo-λ6-sulfane

dicyclohexyl-[[4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-2-pyridinyl]imino]-oxo-λ6-sulfane (PubChem CID 23725496) has the molecular formula C29H37N3OS2 and a molecular weight of 507.77 g/mol. Its IUPAC name is dicyclohexyl-[[4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-2-pyridinyl]imino]-oxo-λ6-sulfane.

Molecular Properties

Compound Namedicyclohexyl-[[4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-2-pyridinyl]imino]-oxo-λ6-sulfane
PubChem CID23725496
Molecular FormulaC29H37N3OS2
Molecular Weight507.77 g/mol
Exact Mass507.24
IUPAC Namedicyclohexyl-[[4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-2-pyridinyl]imino]-oxo-λ6-sulfane
SMILESCCc1nc(-c2cccc(C)c2)c(-c2ccnc(N=S(=O)(C3CCCCC3)C3CCCCC3)c2)s1
InChIInChI=1S/C29H37N3OS2/c1-3-27-31-28(22-12-10-11-21(2)19-22)29(34-27)23-17-18-30-26(20-23)32-35(33,24-13-6-4-7-14-24)25-15-8-5-9-16-25/h10-12,17-20,24-25H,3-9,13-16H2,1-2H3
InChIKeyGINQVSMVDXDXLS-UHFFFAOYSA-N
XLogP8.51
TPSA55.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.77
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dicyclohexyl-[[4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-2-pyridinyl]imino]-oxo-λ6-sulfane?
The IUPAC name of dicyclohexyl-[[4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-2-pyridinyl]imino]-oxo-λ6-sulfane (CID 23725496) is dicyclohexyl-[[4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-2-pyridinyl]imino]-oxo-λ6-sulfane.
What is the SMILES notation for dicyclohexyl-[[4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-2-pyridinyl]imino]-oxo-λ6-sulfane?
The canonical SMILES for dicyclohexyl-[[4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-2-pyridinyl]imino]-oxo-λ6-sulfane is CCc1nc(-c2cccc(C)c2)c(-c2ccnc(N=S(=O)(C3CCCCC3)C3CCCCC3)c2)s1.
What is the InChIKey of dicyclohexyl-[[4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-2-pyridinyl]imino]-oxo-λ6-sulfane?
The InChIKey is GINQVSMVDXDXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3OS2/c1-3-27-31-28(22-12-10-11-21(2)19-22)29(34-27)23-17-18-30-26(20-23)32-35(33,24-13-6-4-7-14-24)25-15-8-5-9-16-25/h10-12,17-20,24-25H,3-9,13-16H2,1-2H3.
What are the key properties of dicyclohexyl-[[4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-2-pyridinyl]imino]-oxo-λ6-sulfane?
dicyclohexyl-[[4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-2-pyridinyl]imino]-oxo-λ6-sulfane has a molecular weight of 507.77 g/mol, XLogP of 8.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl-[[4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-2-pyridinyl]imino]-oxo-λ6-sulfane is sourced from PubChem (CID 23725496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).