4-chloro-2-[(2S)-3-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-1-(2-ethoxyethoxy)-2-hydroxypropyl]sulfanylbenzonitrile

C20H20Cl2N4O3S2 — CID 155571065

IUPAC4-chloro-2-[(2S)-3-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-1-(2-ethoxyethoxy)-2-hydroxypropyl]sulfanylbenzonitrile
SMILESCCOCCOC(Sc1cc(Cl)ccc1C#N)[C@@H](O)Cn1cc(-c2nc(Cl)cs2)cn1
InChIInChI=1S/C20H20Cl2N4O3S2/c1-2-28-5-6-29-20(31-17-7-15(21)4-3-13(17)8-23)16(27)11-26-10-14(9-24-26)19-25-18(22)12-30-19/h3-4,7,9-10,12,16,20,27H,2,5-6,11H2,1H3/t16-,20?/m0/s1
InChIKeyDPYYUSKYHTUXLK-DJZRFWRSSA-N
MW499.45 g/mol
LogP4.72
Rot. Bonds11

About 4-chloro-2-[(2S)-3-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-1-(2-ethoxyethoxy)-2-hydroxypropyl]sulfanylbenzonitrile

4-chloro-2-[(2S)-3-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-1-(2-ethoxyethoxy)-2-hydroxypropyl]sulfanylbenzonitrile (PubChem CID 155571065) has the molecular formula C20H20Cl2N4O3S2 and a molecular weight of 499.45 g/mol. Its IUPAC name is 4-chloro-2-[(2S)-3-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-1-(2-ethoxyethoxy)-2-hydroxypropyl]sulfanylbenzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(2S)-3-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-1-(2-ethoxyethoxy)-2-hydroxypropyl]sulfanylbenzonitrile
PubChem CID155571065
Molecular FormulaC20H20Cl2N4O3S2
Molecular Weight499.45 g/mol
Exact Mass498.04
IUPAC Name4-chloro-2-[(2S)-3-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-1-(2-ethoxyethoxy)-2-hydroxypropyl]sulfanylbenzonitrile
SMILESCCOCCOC(Sc1cc(Cl)ccc1C#N)[C@@H](O)Cn1cc(-c2nc(Cl)cs2)cn1
InChIInChI=1S/C20H20Cl2N4O3S2/c1-2-28-5-6-29-20(31-17-7-15(21)4-3-13(17)8-23)16(27)11-26-10-14(9-24-26)19-25-18(22)12-30-19/h3-4,7,9-10,12,16,20,27H,2,5-6,11H2,1H3/t16-,20?/m0/s1
InChIKeyDPYYUSKYHTUXLK-DJZRFWRSSA-N
XLogP4.72
TPSA93.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.45
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2S)-3-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-1-(2-ethoxyethoxy)-2-hydroxypropyl]sulfanylbenzonitrile?
The IUPAC name of 4-chloro-2-[(2S)-3-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-1-(2-ethoxyethoxy)-2-hydroxypropyl]sulfanylbenzonitrile (CID 155571065) is 4-chloro-2-[(2S)-3-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-1-(2-ethoxyethoxy)-2-hydroxypropyl]sulfanylbenzonitrile.
What is the SMILES notation for 4-chloro-2-[(2S)-3-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-1-(2-ethoxyethoxy)-2-hydroxypropyl]sulfanylbenzonitrile?
The canonical SMILES for 4-chloro-2-[(2S)-3-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-1-(2-ethoxyethoxy)-2-hydroxypropyl]sulfanylbenzonitrile is CCOCCOC(Sc1cc(Cl)ccc1C#N)[C@@H](O)Cn1cc(-c2nc(Cl)cs2)cn1.
What is the InChIKey of 4-chloro-2-[(2S)-3-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-1-(2-ethoxyethoxy)-2-hydroxypropyl]sulfanylbenzonitrile?
The InChIKey is DPYYUSKYHTUXLK-DJZRFWRSSA-N. The full InChI is InChI=1S/C20H20Cl2N4O3S2/c1-2-28-5-6-29-20(31-17-7-15(21)4-3-13(17)8-23)16(27)11-26-10-14(9-24-26)19-25-18(22)12-30-19/h3-4,7,9-10,12,16,20,27H,2,5-6,11H2,1H3/t16-,20?/m0/s1.
What are the key properties of 4-chloro-2-[(2S)-3-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-1-(2-ethoxyethoxy)-2-hydroxypropyl]sulfanylbenzonitrile?
4-chloro-2-[(2S)-3-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-1-(2-ethoxyethoxy)-2-hydroxypropyl]sulfanylbenzonitrile has a molecular weight of 499.45 g/mol, XLogP of 4.72, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2S)-3-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-1-(2-ethoxyethoxy)-2-hydroxypropyl]sulfanylbenzonitrile is sourced from PubChem (CID 155571065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).