[4-[2-(2-fluoroethylamino)-1,3-benzothiazol-6-yl]phenyl]-methylcarbamic acid

C17H16FN3O2S — CID 123500857

IUPAC[4-[2-(2-fluoroethylamino)-1,3-benzothiazol-6-yl]phenyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(-c2ccc3nc(NCCF)sc3c2)cc1
InChIInChI=1S/C17H16FN3O2S/c1-21(17(22)23)13-5-2-11(3-6-13)12-4-7-14-15(10-12)24-16(20-14)19-9-8-18/h2-7,10H,8-9H2,1H3,(H,19,20)(H,22,23)
InChIKeyYGFZOYGNEQRBCU-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.46
Rot. Bonds5

About [4-[2-(2-fluoroethylamino)-1,3-benzothiazol-6-yl]phenyl]-methylcarbamic acid

[4-[2-(2-fluoroethylamino)-1,3-benzothiazol-6-yl]phenyl]-methylcarbamic acid (PubChem CID 123500857) has the molecular formula C17H16FN3O2S and a molecular weight of 345.40 g/mol. Its IUPAC name is [4-[2-(2-fluoroethylamino)-1,3-benzothiazol-6-yl]phenyl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-[2-(2-fluoroethylamino)-1,3-benzothiazol-6-yl]phenyl]-methylcarbamic acid
PubChem CID123500857
Molecular FormulaC17H16FN3O2S
Molecular Weight345.40 g/mol
Exact Mass345.09
IUPAC Name[4-[2-(2-fluoroethylamino)-1,3-benzothiazol-6-yl]phenyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(-c2ccc3nc(NCCF)sc3c2)cc1
InChIInChI=1S/C17H16FN3O2S/c1-21(17(22)23)13-5-2-11(3-6-13)12-4-7-14-15(10-12)24-16(20-14)19-9-8-18/h2-7,10H,8-9H2,1H3,(H,19,20)(H,22,23)
InChIKeyYGFZOYGNEQRBCU-UHFFFAOYSA-N
XLogP4.46
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-fluoroethyl)-5-[4-(methylamino)phenyl]-1,3-benzothiazol-2-amine;hydrochloride
CID 87302219
6-bromo-2-chloro-1,3-benzothiazole;6-bromo-N-(2-fluoroethyl)-1,3-benzothiazol-2-amine;tert-butyl N-[4-[2-(2-fluoroethylamino)-1,3-benzothiazol-6-yl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;2-fluoroethanamine;N-(2-fluoroethyl)-6-[4-(methylamino)phenyl]-1,3-benzothiazol-2-amine;trihydrochloride
CID 157331783
1-ethyl-3-(6-phenyl-1,3-benzothiazol-2-yl)urea
CID 71655663
4-[(6-methyl-1,3-benzothiazol-2-yl)amino]butanoic acid
CID 82192999
4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]butanoic acid
CID 82193008
3-[2-[(6-amino-1,3-benzothiazol-2-yl)amino]ethyl]-1,1-dimethylurea
CID 83116702
N-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl]acetamide
CID 79143005
N-benzyl-6-(4-methoxyphenyl)-1,3-benzothiazol-2-amine
CID 102448175
cis-(1S,2S)-2-fluoro-N-(6-phenyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 164620816
2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]ethylurea
CID 83115427
[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-carboxycarbamic acid
CID 87557292
2-(1,3-benzothiazol-2-ylamino)ethyl-tert-butylcarbamic acid
CID 87530986

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-fluoroethylamino)-1,3-benzothiazol-6-yl]phenyl]-methylcarbamic acid?
The IUPAC name of [4-[2-(2-fluoroethylamino)-1,3-benzothiazol-6-yl]phenyl]-methylcarbamic acid (CID 123500857) is [4-[2-(2-fluoroethylamino)-1,3-benzothiazol-6-yl]phenyl]-methylcarbamic acid.
What is the SMILES notation for [4-[2-(2-fluoroethylamino)-1,3-benzothiazol-6-yl]phenyl]-methylcarbamic acid?
The canonical SMILES for [4-[2-(2-fluoroethylamino)-1,3-benzothiazol-6-yl]phenyl]-methylcarbamic acid is CN(C(=O)O)c1ccc(-c2ccc3nc(NCCF)sc3c2)cc1.
What is the InChIKey of [4-[2-(2-fluoroethylamino)-1,3-benzothiazol-6-yl]phenyl]-methylcarbamic acid?
The InChIKey is YGFZOYGNEQRBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2S/c1-21(17(22)23)13-5-2-11(3-6-13)12-4-7-14-15(10-12)24-16(20-14)19-9-8-18/h2-7,10H,8-9H2,1H3,(H,19,20)(H,22,23).
What are the key properties of [4-[2-(2-fluoroethylamino)-1,3-benzothiazol-6-yl]phenyl]-methylcarbamic acid?
[4-[2-(2-fluoroethylamino)-1,3-benzothiazol-6-yl]phenyl]-methylcarbamic acid has a molecular weight of 345.40 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-fluoroethylamino)-1,3-benzothiazol-6-yl]phenyl]-methylcarbamic acid is sourced from PubChem (CID 123500857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).