1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(3-hydroxypropyl)urea

C19H21N3O3S — CID 71655733

IUPAC1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(3-hydroxypropyl)urea
SMILESCCOc1ccccc1-c1ccc2nc(NC(=O)NCCCO)sc2c1
InChIInChI=1S/C19H21N3O3S/c1-2-25-16-7-4-3-6-14(16)13-8-9-15-17(12-13)26-19(21-15)22-18(24)20-10-5-11-23/h3-4,6-9,12,23H,2,5,10-11H2,1H3,(H2,20,21,22,24)
InChIKeyFSILAVJWZRLDRJ-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.87
Rot. Bonds7

About 1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(3-hydroxypropyl)urea

1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(3-hydroxypropyl)urea (PubChem CID 71655733) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(3-hydroxypropyl)urea.

Molecular Properties

Compound Name1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(3-hydroxypropyl)urea
PubChem CID71655733
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(3-hydroxypropyl)urea
SMILESCCOc1ccccc1-c1ccc2nc(NC(=O)NCCCO)sc2c1
InChIInChI=1S/C19H21N3O3S/c1-2-25-16-7-4-3-6-14(16)13-8-9-15-17(12-13)26-19(21-15)22-18(24)20-10-5-11-23/h3-4,6-9,12,23H,2,5,10-11H2,1H3,(H2,20,21,22,24)
InChIKeyFSILAVJWZRLDRJ-UHFFFAOYSA-N
XLogP3.87
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.87
H-Bond Donors ≤ 53
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-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(3-hydroxypropyl)urea?
The IUPAC name of 1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(3-hydroxypropyl)urea (CID 71655733) is 1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(3-hydroxypropyl)urea.
What is the SMILES notation for 1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(3-hydroxypropyl)urea?
The canonical SMILES for 1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(3-hydroxypropyl)urea is CCOc1ccccc1-c1ccc2nc(NC(=O)NCCCO)sc2c1.
What is the InChIKey of 1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(3-hydroxypropyl)urea?
The InChIKey is FSILAVJWZRLDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-2-25-16-7-4-3-6-14(16)13-8-9-15-17(12-13)26-19(21-15)22-18(24)20-10-5-11-23/h3-4,6-9,12,23H,2,5,10-11H2,1H3,(H2,20,21,22,24).
What are the key properties of 1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(3-hydroxypropyl)urea?
1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(3-hydroxypropyl)urea has a molecular weight of 371.46 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(3-hydroxypropyl)urea is sourced from PubChem (CID 71655733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).