1-[1-(2-fluorophenyl)ethyl]-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylurea

C18H18FN3O2S — CID 71889607

IUPAC1-[1-(2-fluorophenyl)ethyl]-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylurea
SMILESCOc1ccc2nc(NC(=O)N(C)C(C)c3ccccc3F)sc2c1
InChIInChI=1S/C18H18FN3O2S/c1-11(13-6-4-5-7-14(13)19)22(2)18(23)21-17-20-15-9-8-12(24-3)10-16(15)25-17/h4-11H,1-3H3,(H,20,21,23)
InChIKeyJJOIXTGCUKZKGU-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.67
Rot. Bonds4

About 1-[1-(2-fluorophenyl)ethyl]-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylurea

1-[1-(2-fluorophenyl)ethyl]-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylurea (PubChem CID 71889607) has the molecular formula C18H18FN3O2S and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-[1-(2-fluorophenyl)ethyl]-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylurea.

Molecular Properties

Compound Name1-[1-(2-fluorophenyl)ethyl]-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylurea
PubChem CID71889607
Molecular FormulaC18H18FN3O2S
Molecular Weight359.43 g/mol
Exact Mass359.11
IUPAC Name1-[1-(2-fluorophenyl)ethyl]-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylurea
SMILESCOc1ccc2nc(NC(=O)N(C)C(C)c3ccccc3F)sc2c1
InChIInChI=1S/C18H18FN3O2S/c1-11(13-6-4-5-7-14(13)19)22(2)18(23)21-17-20-15-9-8-12(24-3)10-16(15)25-17/h4-11H,1-3H3,(H,20,21,23)
InChIKeyJJOIXTGCUKZKGU-UHFFFAOYSA-N
XLogP4.67
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl-methylamino]propanoic acid
CID 62638641
2,6-difluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 741712
1-ethyl-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylurea
CID 115603712
3-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-bis(methylsulfanyl)urea
CID 22299752
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-sulfanylpropanamide
CID 107020679
(3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 1122597
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496132
2-(2-chloro-6-fluorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2085098
1-(2-cyclopropyl-2-hydroxyethyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylurea
CID 139010383
3-amino-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 54924268
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluorophenyl)ethyl]-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylurea?
The IUPAC name of 1-[1-(2-fluorophenyl)ethyl]-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylurea (CID 71889607) is 1-[1-(2-fluorophenyl)ethyl]-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylurea.
What is the SMILES notation for 1-[1-(2-fluorophenyl)ethyl]-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylurea?
The canonical SMILES for 1-[1-(2-fluorophenyl)ethyl]-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylurea is COc1ccc2nc(NC(=O)N(C)C(C)c3ccccc3F)sc2c1.
What is the InChIKey of 1-[1-(2-fluorophenyl)ethyl]-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylurea?
The InChIKey is JJOIXTGCUKZKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2S/c1-11(13-6-4-5-7-14(13)19)22(2)18(23)21-17-20-15-9-8-12(24-3)10-16(15)25-17/h4-11H,1-3H3,(H,20,21,23).
What are the key properties of 1-[1-(2-fluorophenyl)ethyl]-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylurea?
1-[1-(2-fluorophenyl)ethyl]-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylurea has a molecular weight of 359.43 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluorophenyl)ethyl]-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylurea is sourced from PubChem (CID 71889607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).