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

C23H20FN3OS — CID 108901274

IUPAC1-[2-(3-fluorophenyl)ethyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
SMILESCc1ccc2nc(-c3ccc(NC(=O)NCCc4cccc(F)c4)cc3)sc2c1
InChIInChI=1S/C23H20FN3OS/c1-15-5-10-20-21(13-15)29-22(27-20)17-6-8-19(9-7-17)26-23(28)25-12-11-16-3-2-4-18(24)14-16/h2-10,13-14H,11-12H2,1H3,(H2,25,26,28)
InChIKeyLKENIQIPEVVHFU-UHFFFAOYSA-N
MW405.50 g/mol
LogP5.78
Rot. Bonds5

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

1-[2-(3-fluorophenyl)ethyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea (PubChem CID 108901274) has the molecular formula C23H20FN3OS and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
PubChem CID108901274
Molecular FormulaC23H20FN3OS
Molecular Weight405.50 g/mol
Exact Mass405.13
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
SMILESCc1ccc2nc(-c3ccc(NC(=O)NCCc4cccc(F)c4)cc3)sc2c1
InChIInChI=1S/C23H20FN3OS/c1-15-5-10-20-21(13-15)29-22(27-20)17-6-8-19(9-7-17)26-23(28)25-12-11-16-3-2-4-18(24)14-16/h2-10,13-14H,11-12H2,1H3,(H2,25,26,28)
InChIKeyLKENIQIPEVVHFU-UHFFFAOYSA-N
XLogP5.78
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-fluorophenyl)ethyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 108902175
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 108888002
1-(methoxymethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 108893640
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea
CID 108881442
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[(2-methylphenyl)methyl]urea
CID 108897255
1-(2-fluorophenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 108866870
N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-3-phenylpropanamide
CID 176776992
1-(cyclopentylmethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 108902644
1-(4-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 3635740
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
4-[2-(3-fluorophenyl)ethylcarbamoylamino]benzoic acid
CID 108901120

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea (CID 108901274) is 1-[2-(3-fluorophenyl)ethyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea is Cc1ccc2nc(-c3ccc(NC(=O)NCCc4cccc(F)c4)cc3)sc2c1.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea?
The InChIKey is LKENIQIPEVVHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3OS/c1-15-5-10-20-21(13-15)29-22(27-20)17-6-8-19(9-7-17)26-23(28)25-12-11-16-3-2-4-18(24)14-16/h2-10,13-14H,11-12H2,1H3,(H2,25,26,28).
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea?
1-[2-(3-fluorophenyl)ethyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea has a molecular weight of 405.50 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea is sourced from PubChem (CID 108901274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).