1-(2-anilino-1,3-benzothiazol-6-yl)-3-(2,6-difluorophenyl)urea

C20H14F2N4OS — CID 24760834

IUPAC1-(2-anilino-1,3-benzothiazol-6-yl)-3-(2,6-difluorophenyl)urea
SMILESO=C(Nc1ccc2nc(Nc3ccccc3)sc2c1)Nc1c(F)cccc1F
InChIInChI=1S/C20H14F2N4OS/c21-14-7-4-8-15(22)18(14)26-19(27)23-13-9-10-16-17(11-13)28-20(25-16)24-12-5-2-1-3-6-12/h1-11H,(H,24,25)(H2,23,26,27)
InChIKeyCTHSZKDEBWKXBG-UHFFFAOYSA-N
MW396.42 g/mol
LogP5.96
Rot. Bonds4

About 1-(2-anilino-1,3-benzothiazol-6-yl)-3-(2,6-difluorophenyl)urea

1-(2-anilino-1,3-benzothiazol-6-yl)-3-(2,6-difluorophenyl)urea (PubChem CID 24760834) has the molecular formula C20H14F2N4OS and a molecular weight of 396.42 g/mol. Its IUPAC name is 1-(2-anilino-1,3-benzothiazol-6-yl)-3-(2,6-difluorophenyl)urea.

Molecular Properties

Compound Name1-(2-anilino-1,3-benzothiazol-6-yl)-3-(2,6-difluorophenyl)urea
PubChem CID24760834
Molecular FormulaC20H14F2N4OS
Molecular Weight396.42 g/mol
Exact Mass396.09
IUPAC Name1-(2-anilino-1,3-benzothiazol-6-yl)-3-(2,6-difluorophenyl)urea
SMILESO=C(Nc1ccc2nc(Nc3ccccc3)sc2c1)Nc1c(F)cccc1F
InChIInChI=1S/C20H14F2N4OS/c21-14-7-4-8-15(22)18(14)26-19(27)23-13-9-10-16-17(11-13)28-20(25-16)24-12-5-2-1-3-6-12/h1-11H,(H,24,25)(H2,23,26,27)
InChIKeyCTHSZKDEBWKXBG-UHFFFAOYSA-N
XLogP5.96
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.42
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,6-difluorophenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 71843039
1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-methylsulfanylphenyl)urea
CID 46382534
N-[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]propanamide
CID 46325771
1-(3-aminophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea
CID 29051364
1-[4-[4-(1,3-benzothiazol-2-ylamino)phenoxy]phenyl]-3-(3,4-dichlorophenyl)urea
CID 155806670
4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid
CID 7147094
N-[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]acetamide
CID 46325782
3-(1,3-benzothiazol-2-ylamino)benzamide
CID 103602868
1-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)urea
CID 834850
1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)urea
CID 4525019
1-(3-methylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382480
N-[6-[(3,4,5-trimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]benzamide
CID 46325858

Frequently Asked Questions

What is the IUPAC name of 1-(2-anilino-1,3-benzothiazol-6-yl)-3-(2,6-difluorophenyl)urea?
The IUPAC name of 1-(2-anilino-1,3-benzothiazol-6-yl)-3-(2,6-difluorophenyl)urea (CID 24760834) is 1-(2-anilino-1,3-benzothiazol-6-yl)-3-(2,6-difluorophenyl)urea.
What is the SMILES notation for 1-(2-anilino-1,3-benzothiazol-6-yl)-3-(2,6-difluorophenyl)urea?
The canonical SMILES for 1-(2-anilino-1,3-benzothiazol-6-yl)-3-(2,6-difluorophenyl)urea is O=C(Nc1ccc2nc(Nc3ccccc3)sc2c1)Nc1c(F)cccc1F.
What is the InChIKey of 1-(2-anilino-1,3-benzothiazol-6-yl)-3-(2,6-difluorophenyl)urea?
The InChIKey is CTHSZKDEBWKXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N4OS/c21-14-7-4-8-15(22)18(14)26-19(27)23-13-9-10-16-17(11-13)28-20(25-16)24-12-5-2-1-3-6-12/h1-11H,(H,24,25)(H2,23,26,27).
What are the key properties of 1-(2-anilino-1,3-benzothiazol-6-yl)-3-(2,6-difluorophenyl)urea?
1-(2-anilino-1,3-benzothiazol-6-yl)-3-(2,6-difluorophenyl)urea has a molecular weight of 396.42 g/mol, XLogP of 5.96, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-anilino-1,3-benzothiazol-6-yl)-3-(2,6-difluorophenyl)urea is sourced from PubChem (CID 24760834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).