1,3-benzothiazol-2-yl-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]carbamic acid

C19H12BrN3O3S — CID 67415802

IUPAC1,3-benzothiazol-2-yl-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]carbamic acid
SMILESO=C(O)N(c1ccc(Oc2ncccc2Br)cc1)c1nc2ccccc2s1
InChIInChI=1S/C19H12BrN3O3S/c20-14-4-3-11-21-17(14)26-13-9-7-12(8-10-13)23(19(24)25)18-22-15-5-1-2-6-16(15)27-18/h1-11H,(H,24,25)
InChIKeyDBZJCFDAXBTLCX-UHFFFAOYSA-N
MW442.29 g/mol
LogP6.06
Rot. Bonds4

About 1,3-benzothiazol-2-yl-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]carbamic acid

1,3-benzothiazol-2-yl-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]carbamic acid (PubChem CID 67415802) has the molecular formula C19H12BrN3O3S and a molecular weight of 442.29 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]carbamic acid.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]carbamic acid
PubChem CID67415802
Molecular FormulaC19H12BrN3O3S
Molecular Weight442.29 g/mol
Exact Mass440.98
IUPAC Name1,3-benzothiazol-2-yl-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]carbamic acid
SMILESO=C(O)N(c1ccc(Oc2ncccc2Br)cc1)c1nc2ccccc2s1
InChIInChI=1S/C19H12BrN3O3S/c20-14-4-3-11-21-17(14)26-13-9-7-12(8-10-13)23(19(24)25)18-22-15-5-1-2-6-16(15)27-18/h1-11H,(H,24,25)
InChIKeyDBZJCFDAXBTLCX-UHFFFAOYSA-N
XLogP6.06
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.29
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-chloro-N-(4-methoxyphenyl)benzamide
CID 11280885
1-(1,3-benzothiazol-2-yl)-1-phenylurea;dihydrochloride
CID 175170156
N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-2-methylpropanamide
CID 9208855
2-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]acetic acid
CID 61395505
N-[4-(aminomethoxy)phenyl]-N-(1,3-benzothiazol-2-yl)-2,4-dichlorobenzamide
CID 142980039
N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 78775525
N-(1,3-benzothiazol-2-yl)-2-ethoxy-N-ethylpyridine-3-carboxamide
CID 18193231
[6-[1-(2,6-dichloro-4-pyridinyl)ethoxy]-1,3-benzothiazol-2-yl]-phenylcarbamic acid
CID 91530668
N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)oxolane-2-carboxamide
CID 75981701
N-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-2-(2-methoxyphenoxy)acetamide
CID 2467124
(3S)-N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41214666
3-bromo-2-[4-(1,1-difluoroethyl)phenoxy]pyridine
CID 135246459

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]carbamic acid?
The IUPAC name of 1,3-benzothiazol-2-yl-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]carbamic acid (CID 67415802) is 1,3-benzothiazol-2-yl-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]carbamic acid.
What is the SMILES notation for 1,3-benzothiazol-2-yl-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]carbamic acid?
The canonical SMILES for 1,3-benzothiazol-2-yl-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]carbamic acid is O=C(O)N(c1ccc(Oc2ncccc2Br)cc1)c1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-yl-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]carbamic acid?
The InChIKey is DBZJCFDAXBTLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrN3O3S/c20-14-4-3-11-21-17(14)26-13-9-7-12(8-10-13)23(19(24)25)18-22-15-5-1-2-6-16(15)27-18/h1-11H,(H,24,25).
What are the key properties of 1,3-benzothiazol-2-yl-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]carbamic acid?
1,3-benzothiazol-2-yl-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]carbamic acid has a molecular weight of 442.29 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-yl-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]carbamic acid is sourced from PubChem (CID 67415802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).