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

C24H23ClN4O3S2 — CID 59443615

IUPAC1-[2-[[5-[1-(2-chlorophenyl)ethylsulfanyl]-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESCc1ncccc1Oc1cc(SC(C)c2ccccc2Cl)cnc1Nc1nc(C(O)CO)cs1
InChIInChI=1S/C24H23ClN4O3S2/c1-14-21(8-5-9-26-14)32-22-10-16(34-15(2)17-6-3-4-7-18(17)25)11-27-23(22)29-24-28-19(13-33-24)20(31)12-30/h3-11,13,15,20,30-31H,12H2,1-2H3,(H,27,28,29)
InChIKeyLRPNAJVQBKURJZ-UHFFFAOYSA-N
MW515.06 g/mol
LogP6.31
Rot. Bonds9

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

1-[2-[[5-[1-(2-chlorophenyl)ethylsulfanyl]-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (PubChem CID 59443615) has the molecular formula C24H23ClN4O3S2 and a molecular weight of 515.06 g/mol. Its IUPAC name is 1-[2-[[5-[1-(2-chlorophenyl)ethylsulfanyl]-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[2-[[5-[1-(2-chlorophenyl)ethylsulfanyl]-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
PubChem CID59443615
Molecular FormulaC24H23ClN4O3S2
Molecular Weight515.06 g/mol
Exact Mass514.09
IUPAC Name1-[2-[[5-[1-(2-chlorophenyl)ethylsulfanyl]-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESCc1ncccc1Oc1cc(SC(C)c2ccccc2Cl)cnc1Nc1nc(C(O)CO)cs1
InChIInChI=1S/C24H23ClN4O3S2/c1-14-21(8-5-9-26-14)32-22-10-16(34-15(2)17-6-3-4-7-18(17)25)11-27-23(22)29-24-28-19(13-33-24)20(31)12-30/h3-11,13,15,20,30-31H,12H2,1-2H3,(H,27,28,29)
InChIKeyLRPNAJVQBKURJZ-UHFFFAOYSA-N
XLogP6.31
TPSA100.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.06
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-[1-(2-chlorophenyl)ethylsulfanyl]-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-[1-(2-chlorophenyl)ethylsulfanyl]-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (CID 59443615) is 1-[2-[[5-[1-(2-chlorophenyl)ethylsulfanyl]-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-[1-(2-chlorophenyl)ethylsulfanyl]-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-[1-(2-chlorophenyl)ethylsulfanyl]-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is Cc1ncccc1Oc1cc(SC(C)c2ccccc2Cl)cnc1Nc1nc(C(O)CO)cs1.
What is the InChIKey of 1-[2-[[5-[1-(2-chlorophenyl)ethylsulfanyl]-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The InChIKey is LRPNAJVQBKURJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3S2/c1-14-21(8-5-9-26-14)32-22-10-16(34-15(2)17-6-3-4-7-18(17)25)11-27-23(22)29-24-28-19(13-33-24)20(31)12-30/h3-11,13,15,20,30-31H,12H2,1-2H3,(H,27,28,29).
What are the key properties of 1-[2-[[5-[1-(2-chlorophenyl)ethylsulfanyl]-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
1-[2-[[5-[1-(2-chlorophenyl)ethylsulfanyl]-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol has a molecular weight of 515.06 g/mol, XLogP of 6.31, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-[1-(2-chlorophenyl)ethylsulfanyl]-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is sourced from PubChem (CID 59443615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).