1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-phenylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol

C21H19N5O3S2 — CID 59443702

IUPAC1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-phenylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESCc1nnccc1Oc1cc(Sc2ccccc2)cnc1Nc1nc(C(O)CO)cs1
InChIInChI=1S/C21H19N5O3S2/c1-13-18(7-8-23-26-13)29-19-9-15(31-14-5-3-2-4-6-14)10-22-20(19)25-21-24-16(12-30-21)17(28)11-27/h2-10,12,17,27-28H,11H2,1H3,(H,22,24,25)
InChIKeyOPDNOSWRCVNJBM-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.35
Rot. Bonds8

About 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-phenylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol

1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-phenylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (PubChem CID 59443702) has the molecular formula C21H19N5O3S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-phenylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-phenylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
PubChem CID59443702
Molecular FormulaC21H19N5O3S2
Molecular Weight453.55 g/mol
Exact Mass453.09
IUPAC Name1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-phenylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESCc1nnccc1Oc1cc(Sc2ccccc2)cnc1Nc1nc(C(O)CO)cs1
InChIInChI=1S/C21H19N5O3S2/c1-13-18(7-8-23-26-13)29-19-9-15(31-14-5-3-2-4-6-14)10-22-20(19)25-21-24-16(12-30-21)17(28)11-27/h2-10,12,17,27-28H,11H2,1H3,(H,22,24,25)
InChIKeyOPDNOSWRCVNJBM-UHFFFAOYSA-N
XLogP4.35
TPSA113.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-phenylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The IUPAC name of 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-phenylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (CID 59443702) is 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-phenylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-phenylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The canonical SMILES for 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-phenylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is Cc1nnccc1Oc1cc(Sc2ccccc2)cnc1Nc1nc(C(O)CO)cs1.
What is the InChIKey of 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-phenylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The InChIKey is OPDNOSWRCVNJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S2/c1-13-18(7-8-23-26-13)29-19-9-15(31-14-5-3-2-4-6-14)10-22-20(19)25-21-24-16(12-30-21)17(28)11-27/h2-10,12,17,27-28H,11H2,1H3,(H,22,24,25).
What are the key properties of 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-phenylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-phenylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol has a molecular weight of 453.55 g/mol, XLogP of 4.35, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-phenylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is sourced from PubChem (CID 59443702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).