1-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-3-(5-methyl-1,3-thiazol-2-yl)urea

C12H13ClN4O2S — CID 71969918

IUPAC1-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-3-(5-methyl-1,3-thiazol-2-yl)urea
SMILESCc1cnc(NC(=O)NCCOc2ncccc2Cl)s1
InChIInChI=1S/C12H13ClN4O2S/c1-8-7-16-12(20-8)17-11(18)15-5-6-19-10-9(13)3-2-4-14-10/h2-4,7H,5-6H2,1H3,(H2,15,16,17,18)
InChIKeyIUKUKTDBKJWWBH-UHFFFAOYSA-N
MW312.78 g/mol
LogP2.70
Rot. Bonds5

About 1-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-3-(5-methyl-1,3-thiazol-2-yl)urea

1-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-3-(5-methyl-1,3-thiazol-2-yl)urea (PubChem CID 71969918) has the molecular formula C12H13ClN4O2S and a molecular weight of 312.78 g/mol. Its IUPAC name is 1-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-3-(5-methyl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-3-(5-methyl-1,3-thiazol-2-yl)urea
PubChem CID71969918
Molecular FormulaC12H13ClN4O2S
Molecular Weight312.78 g/mol
Exact Mass312.04
IUPAC Name1-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-3-(5-methyl-1,3-thiazol-2-yl)urea
SMILESCc1cnc(NC(=O)NCCOc2ncccc2Cl)s1
InChIInChI=1S/C12H13ClN4O2S/c1-8-7-16-12(20-8)17-11(18)15-5-6-19-10-9(13)3-2-4-14-10/h2-4,7H,5-6H2,1H3,(H2,15,16,17,18)
InChIKeyIUKUKTDBKJWWBH-UHFFFAOYSA-N
XLogP2.70
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-3-(5-methyl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-3-(5-methyl-1,3-thiazol-2-yl)urea (CID 71969918) is 1-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-3-(5-methyl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-3-(5-methyl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-3-(5-methyl-1,3-thiazol-2-yl)urea is Cc1cnc(NC(=O)NCCOc2ncccc2Cl)s1.
What is the InChIKey of 1-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-3-(5-methyl-1,3-thiazol-2-yl)urea?
The InChIKey is IUKUKTDBKJWWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2S/c1-8-7-16-12(20-8)17-11(18)15-5-6-19-10-9(13)3-2-4-14-10/h2-4,7H,5-6H2,1H3,(H2,15,16,17,18).
What are the key properties of 1-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-3-(5-methyl-1,3-thiazol-2-yl)urea?
1-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-3-(5-methyl-1,3-thiazol-2-yl)urea has a molecular weight of 312.78 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-3-(5-methyl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 71969918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).