1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea

C17H16FN3O2S — CID 110890730

IUPAC1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea
SMILESCc1nc2ccc(NC(=O)NCC(O)c3ccc(F)cc3)cc2s1
InChIInChI=1S/C17H16FN3O2S/c1-10-20-14-7-6-13(8-16(14)24-10)21-17(23)19-9-15(22)11-2-4-12(18)5-3-11/h2-8,15,22H,9H2,1H3,(H2,19,21,23)
InChIKeySFUUYCOAIDHCQG-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.60
Rot. Bonds4

About 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea

1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea (PubChem CID 110890730) has the molecular formula C17H16FN3O2S and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea
PubChem CID110890730
Molecular FormulaC17H16FN3O2S
Molecular Weight345.40 g/mol
Exact Mass345.09
IUPAC Name1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea
SMILESCc1nc2ccc(NC(=O)NCC(O)c3ccc(F)cc3)cc2s1
InChIInChI=1S/C17H16FN3O2S/c1-10-20-14-7-6-13(8-16(14)24-10)21-17(23)19-9-15(22)11-2-4-12(18)5-3-11/h2-8,15,22H,9H2,1H3,(H2,19,21,23)
InChIKeySFUUYCOAIDHCQG-UHFFFAOYSA-N
XLogP3.60
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea (CID 110890730) is 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea is Cc1nc2ccc(NC(=O)NCC(O)c3ccc(F)cc3)cc2s1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea?
The InChIKey is SFUUYCOAIDHCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2S/c1-10-20-14-7-6-13(8-16(14)24-10)21-17(23)19-9-15(22)11-2-4-12(18)5-3-11/h2-8,15,22H,9H2,1H3,(H2,19,21,23).
What are the key properties of 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea?
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea has a molecular weight of 345.40 g/mol, XLogP of 3.60, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea is sourced from PubChem (CID 110890730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).