1-[2-[[5-(3-methoxyphenyl)sulfanyl-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol

C23H22N4O4S2 — CID 59443607

IUPAC1-[2-[[5-(3-methoxyphenyl)sulfanyl-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESCOc1cccc(Sc2cnc(Nc3nc(C(O)CO)cs3)c(Oc3cccnc3C)c2)c1
InChIInChI=1S/C23H22N4O4S2/c1-14-20(7-4-8-24-14)31-21-10-17(33-16-6-3-5-15(9-16)30-2)11-25-22(21)27-23-26-18(13-32-23)19(29)12-28/h3-11,13,19,28-29H,12H2,1-2H3,(H,25,26,27)
InChIKeyQSJIAMIZSCZIIQ-UHFFFAOYSA-N
MW482.59 g/mol
LogP4.96
Rot. Bonds9

About 1-[2-[[5-(3-methoxyphenyl)sulfanyl-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol

1-[2-[[5-(3-methoxyphenyl)sulfanyl-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (PubChem CID 59443607) has the molecular formula C23H22N4O4S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 1-[2-[[5-(3-methoxyphenyl)sulfanyl-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[2-[[5-(3-methoxyphenyl)sulfanyl-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
PubChem CID59443607
Molecular FormulaC23H22N4O4S2
Molecular Weight482.59 g/mol
Exact Mass482.11
IUPAC Name1-[2-[[5-(3-methoxyphenyl)sulfanyl-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESCOc1cccc(Sc2cnc(Nc3nc(C(O)CO)cs3)c(Oc3cccnc3C)c2)c1
InChIInChI=1S/C23H22N4O4S2/c1-14-20(7-4-8-24-14)31-21-10-17(33-16-6-3-5-15(9-16)30-2)11-25-22(21)27-23-26-18(13-32-23)19(29)12-28/h3-11,13,19,28-29H,12H2,1-2H3,(H,25,26,27)
InChIKeyQSJIAMIZSCZIIQ-UHFFFAOYSA-N
XLogP4.96
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-(3-methoxyphenyl)sulfanyl-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The IUPAC name of 1-[2-[[5-(3-methoxyphenyl)sulfanyl-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (CID 59443607) is 1-[2-[[5-(3-methoxyphenyl)sulfanyl-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[2-[[5-(3-methoxyphenyl)sulfanyl-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The canonical SMILES for 1-[2-[[5-(3-methoxyphenyl)sulfanyl-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is COc1cccc(Sc2cnc(Nc3nc(C(O)CO)cs3)c(Oc3cccnc3C)c2)c1.
What is the InChIKey of 1-[2-[[5-(3-methoxyphenyl)sulfanyl-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The InChIKey is QSJIAMIZSCZIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S2/c1-14-20(7-4-8-24-14)31-21-10-17(33-16-6-3-5-15(9-16)30-2)11-25-22(21)27-23-26-18(13-32-23)19(29)12-28/h3-11,13,19,28-29H,12H2,1-2H3,(H,25,26,27).
What are the key properties of 1-[2-[[5-(3-methoxyphenyl)sulfanyl-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
1-[2-[[5-(3-methoxyphenyl)sulfanyl-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol has a molecular weight of 482.59 g/mol, XLogP of 4.96, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-(3-methoxyphenyl)sulfanyl-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is sourced from PubChem (CID 59443607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).