phenyl N-[6-[1-(2,6-dichlorophenyl)ethoxy]-5-fluoro-1,3-benzothiazol-2-yl]carbamate

C22H15Cl2FN2O3S — CID 141233227

IUPACphenyl N-[6-[1-(2,6-dichlorophenyl)ethoxy]-5-fluoro-1,3-benzothiazol-2-yl]carbamate
SMILESCC(Oc1cc2sc(NC(=O)Oc3ccccc3)nc2cc1F)c1c(Cl)cccc1Cl
InChIInChI=1S/C22H15Cl2FN2O3S/c1-12(20-14(23)8-5-9-15(20)24)29-18-11-19-17(10-16(18)25)26-21(31-19)27-22(28)30-13-6-3-2-4-7-13/h2-12H,1H3,(H,26,27,28)
InChIKeyYMZDMAPDAMRCKJ-UHFFFAOYSA-N
MW477.34 g/mol
LogP7.49
Rot. Bonds5

About phenyl N-[6-[1-(2,6-dichlorophenyl)ethoxy]-5-fluoro-1,3-benzothiazol-2-yl]carbamate

phenyl N-[6-[1-(2,6-dichlorophenyl)ethoxy]-5-fluoro-1,3-benzothiazol-2-yl]carbamate (PubChem CID 141233227) has the molecular formula C22H15Cl2FN2O3S and a molecular weight of 477.34 g/mol. Its IUPAC name is phenyl N-[6-[1-(2,6-dichlorophenyl)ethoxy]-5-fluoro-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

Compound Namephenyl N-[6-[1-(2,6-dichlorophenyl)ethoxy]-5-fluoro-1,3-benzothiazol-2-yl]carbamate
PubChem CID141233227
Molecular FormulaC22H15Cl2FN2O3S
Molecular Weight477.34 g/mol
Exact Mass476.02
IUPAC Namephenyl N-[6-[1-(2,6-dichlorophenyl)ethoxy]-5-fluoro-1,3-benzothiazol-2-yl]carbamate
SMILESCC(Oc1cc2sc(NC(=O)Oc3ccccc3)nc2cc1F)c1c(Cl)cccc1Cl
InChIInChI=1S/C22H15Cl2FN2O3S/c1-12(20-14(23)8-5-9-15(20)24)29-18-11-19-17(10-16(18)25)26-21(31-19)27-22(28)30-13-6-3-2-4-7-13/h2-12H,1H3,(H,26,27,28)
InChIKeyYMZDMAPDAMRCKJ-UHFFFAOYSA-N
XLogP7.49
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.34
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-fluoro-1,3-benzothiazol-2-yl]-3-(2-hydroxyethyl)urea
CID 87481063
phenyl N-(6-tert-butyl-1,3-benzothiazol-2-yl)carbamate
CID 53268833
[6-[1-(2,6-dichlorophenyl)-2,2,2-trifluoroethoxy]-1,3-benzothiazol-2-yl]carbamic acid
CID 87551667
N-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 87479882
phenyl N-(7-methoxy-1,3-benzothiazol-2-yl)carbamate
CID 121004815
ethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 87933804
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 952889
[4-[5-chloro-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]phenyl] carbamate
CID 68514078
N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-2-methyl-2-phenoxypropanamide
CID 30307866
4-[1-(2,6-dichlorophenyl)ethoxy]-5-fluorobenzene-1,2-diamine
CID 68510717
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-phenylmethoxybenzamide
CID 39380341
N-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 141404448

Frequently Asked Questions

What is the IUPAC name of phenyl N-[6-[1-(2,6-dichlorophenyl)ethoxy]-5-fluoro-1,3-benzothiazol-2-yl]carbamate?
The IUPAC name of phenyl N-[6-[1-(2,6-dichlorophenyl)ethoxy]-5-fluoro-1,3-benzothiazol-2-yl]carbamate (CID 141233227) is phenyl N-[6-[1-(2,6-dichlorophenyl)ethoxy]-5-fluoro-1,3-benzothiazol-2-yl]carbamate.
What is the SMILES notation for phenyl N-[6-[1-(2,6-dichlorophenyl)ethoxy]-5-fluoro-1,3-benzothiazol-2-yl]carbamate?
The canonical SMILES for phenyl N-[6-[1-(2,6-dichlorophenyl)ethoxy]-5-fluoro-1,3-benzothiazol-2-yl]carbamate is CC(Oc1cc2sc(NC(=O)Oc3ccccc3)nc2cc1F)c1c(Cl)cccc1Cl.
What is the InChIKey of phenyl N-[6-[1-(2,6-dichlorophenyl)ethoxy]-5-fluoro-1,3-benzothiazol-2-yl]carbamate?
The InChIKey is YMZDMAPDAMRCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2FN2O3S/c1-12(20-14(23)8-5-9-15(20)24)29-18-11-19-17(10-16(18)25)26-21(31-19)27-22(28)30-13-6-3-2-4-7-13/h2-12H,1H3,(H,26,27,28).
What are the key properties of phenyl N-[6-[1-(2,6-dichlorophenyl)ethoxy]-5-fluoro-1,3-benzothiazol-2-yl]carbamate?
phenyl N-[6-[1-(2,6-dichlorophenyl)ethoxy]-5-fluoro-1,3-benzothiazol-2-yl]carbamate has a molecular weight of 477.34 g/mol, XLogP of 7.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[6-[1-(2,6-dichlorophenyl)ethoxy]-5-fluoro-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 141233227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).