1-[6-(2-methoxyethoxy)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-prop-2-enylurea

C19H20N4O3S — CID 86575925

IUPAC1-[6-(2-methoxyethoxy)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-prop-2-enylurea
SMILESC=CCNC(=O)Nc1nc2cc(-c3cccnc3)c(OCCOC)cc2s1
InChIInChI=1S/C19H20N4O3S/c1-3-6-21-18(24)23-19-22-15-10-14(13-5-4-7-20-12-13)16(11-17(15)27-19)26-9-8-25-2/h3-5,7,10-12H,1,6,8-9H2,2H3,(H2,21,22,23,24)
InChIKeyMDAQIPSEQPJDFE-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.69
Rot. Bonds8

About 1-[6-(2-methoxyethoxy)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-prop-2-enylurea

1-[6-(2-methoxyethoxy)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-prop-2-enylurea (PubChem CID 86575925) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 1-[6-(2-methoxyethoxy)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-prop-2-enylurea.

Molecular Properties

Compound Name1-[6-(2-methoxyethoxy)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-prop-2-enylurea
PubChem CID86575925
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name1-[6-(2-methoxyethoxy)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-prop-2-enylurea
SMILESC=CCNC(=O)Nc1nc2cc(-c3cccnc3)c(OCCOC)cc2s1
InChIInChI=1S/C19H20N4O3S/c1-3-6-21-18(24)23-19-22-15-10-14(13-5-4-7-20-12-13)16(11-17(15)27-19)26-9-8-25-2/h3-5,7,10-12H,1,6,8-9H2,2H3,(H2,21,22,23,24)
InChIKeyMDAQIPSEQPJDFE-UHFFFAOYSA-N
XLogP3.69
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[6-(2-methoxypyrimidin-5-yl)-5-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea
CID 44553353
1-ethyl-3-[7-(hydrazinecarbonyl)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]urea;methyl 2-(ethylcarbamoylamino)-5-pyridin-3-yl-1,3-benzothiazole-7-carboxylate
CID 160891760
N-ethyl-5-[2-(prop-2-enylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]pyridine-3-carboxamide
CID 59352848
5-[5-methyl-2-(prop-2-enylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]pyridine-3-carboxylic acid
CID 44553358
N-[4-(prop-2-enylcarbamoylamino)phenyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide
CID 47052934
1-ethyl-3-[5-(2-methoxyethoxy)-6-pyrimidin-5-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
CID 59352805
ethyl 5-[5-methyl-2-(prop-2-enylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]pyridine-3-carboxylate
CID 44553354
1-ethyl-3-(5-pyrazol-1-yl-7-pyridin-3-yl-1,3-benzothiazol-2-yl)urea
CID 24864398
3-[2-(2-methoxyethoxy)phenyl]pyridine
CID 141192201
1-ethenyl-3-(6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea
CID 86575838
1-benzyl-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea
CID 121081082
1-[5-(2-aminopyrimidin-5-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea
CID 24864399

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-methoxyethoxy)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-prop-2-enylurea?
The IUPAC name of 1-[6-(2-methoxyethoxy)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-prop-2-enylurea (CID 86575925) is 1-[6-(2-methoxyethoxy)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-prop-2-enylurea.
What is the SMILES notation for 1-[6-(2-methoxyethoxy)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-prop-2-enylurea?
The canonical SMILES for 1-[6-(2-methoxyethoxy)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-prop-2-enylurea is C=CCNC(=O)Nc1nc2cc(-c3cccnc3)c(OCCOC)cc2s1.
What is the InChIKey of 1-[6-(2-methoxyethoxy)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-prop-2-enylurea?
The InChIKey is MDAQIPSEQPJDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-3-6-21-18(24)23-19-22-15-10-14(13-5-4-7-20-12-13)16(11-17(15)27-19)26-9-8-25-2/h3-5,7,10-12H,1,6,8-9H2,2H3,(H2,21,22,23,24).
What are the key properties of 1-[6-(2-methoxyethoxy)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-prop-2-enylurea?
1-[6-(2-methoxyethoxy)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-prop-2-enylurea has a molecular weight of 384.46 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-methoxyethoxy)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-prop-2-enylurea is sourced from PubChem (CID 86575925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).