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

C18H20N4O4S2 — CID 59443626

IUPAC1-[2-[[5-(2-hydroxyethoxy)-3-[(2-methyl-3-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESCc1ncccc1Sc1cc(OCCO)cnc1Nc1nc(C(O)CO)cs1
InChIInChI=1S/C18H20N4O4S2/c1-11-15(3-2-4-19-11)28-16-7-12(26-6-5-23)8-20-17(16)22-18-21-13(10-27-18)14(25)9-24/h2-4,7-8,10,14,23-25H,5-6,9H2,1H3,(H,20,21,22)
InChIKeyHGQAXJNOORMEPQ-UHFFFAOYSA-N
MW420.52 g/mol
LogP2.53
Rot. Bonds9

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

1-[2-[[5-(2-hydroxyethoxy)-3-[(2-methyl-3-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (PubChem CID 59443626) has the molecular formula C18H20N4O4S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 1-[2-[[5-(2-hydroxyethoxy)-3-[(2-methyl-3-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[2-[[5-(2-hydroxyethoxy)-3-[(2-methyl-3-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
PubChem CID59443626
Molecular FormulaC18H20N4O4S2
Molecular Weight420.52 g/mol
Exact Mass420.09
IUPAC Name1-[2-[[5-(2-hydroxyethoxy)-3-[(2-methyl-3-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESCc1ncccc1Sc1cc(OCCO)cnc1Nc1nc(C(O)CO)cs1
InChIInChI=1S/C18H20N4O4S2/c1-11-15(3-2-4-19-11)28-16-7-12(26-6-5-23)8-20-17(16)22-18-21-13(10-27-18)14(25)9-24/h2-4,7-8,10,14,23-25H,5-6,9H2,1H3,(H,20,21,22)
InChIKeyHGQAXJNOORMEPQ-UHFFFAOYSA-N
XLogP2.53
TPSA120.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-(2-hydroxyethoxy)-3-[(2-methyl-3-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The IUPAC name of 1-[2-[[5-(2-hydroxyethoxy)-3-[(2-methyl-3-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (CID 59443626) is 1-[2-[[5-(2-hydroxyethoxy)-3-[(2-methyl-3-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[2-[[5-(2-hydroxyethoxy)-3-[(2-methyl-3-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The canonical SMILES for 1-[2-[[5-(2-hydroxyethoxy)-3-[(2-methyl-3-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is Cc1ncccc1Sc1cc(OCCO)cnc1Nc1nc(C(O)CO)cs1.
What is the InChIKey of 1-[2-[[5-(2-hydroxyethoxy)-3-[(2-methyl-3-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The InChIKey is HGQAXJNOORMEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S2/c1-11-15(3-2-4-19-11)28-16-7-12(26-6-5-23)8-20-17(16)22-18-21-13(10-27-18)14(25)9-24/h2-4,7-8,10,14,23-25H,5-6,9H2,1H3,(H,20,21,22).
What are the key properties of 1-[2-[[5-(2-hydroxyethoxy)-3-[(2-methyl-3-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
1-[2-[[5-(2-hydroxyethoxy)-3-[(2-methyl-3-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol has a molecular weight of 420.52 g/mol, XLogP of 2.53, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-(2-hydroxyethoxy)-3-[(2-methyl-3-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is sourced from PubChem (CID 59443626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).