7-bromo-1-(2-phenyl-1,3-benzoxazol-4-yl)naphthalene-2-thiol

C23H14BrNOS — CID 177086330

IUPAC7-bromo-1-(2-phenyl-1,3-benzoxazol-4-yl)naphthalene-2-thiol
SMILESSc1ccc2ccc(Br)cc2c1-c1cccc2oc(-c3ccccc3)nc12
InChIInChI=1S/C23H14BrNOS/c24-16-11-9-14-10-12-20(27)21(18(14)13-16)17-7-4-8-19-22(17)25-23(26-19)15-5-2-1-3-6-15/h1-13,27H
InChIKeyWTQUCUUGSZZYAH-UHFFFAOYSA-N
MW432.34 g/mol
LogP7.37
Rot. Bonds2

About 7-bromo-1-(2-phenyl-1,3-benzoxazol-4-yl)naphthalene-2-thiol

7-bromo-1-(2-phenyl-1,3-benzoxazol-4-yl)naphthalene-2-thiol (PubChem CID 177086330) has the molecular formula C23H14BrNOS and a molecular weight of 432.34 g/mol. Its IUPAC name is 7-bromo-1-(2-phenyl-1,3-benzoxazol-4-yl)naphthalene-2-thiol.

Molecular Properties

Compound Name7-bromo-1-(2-phenyl-1,3-benzoxazol-4-yl)naphthalene-2-thiol
PubChem CID177086330
Molecular FormulaC23H14BrNOS
Molecular Weight432.34 g/mol
Exact Mass431.00
IUPAC Name7-bromo-1-(2-phenyl-1,3-benzoxazol-4-yl)naphthalene-2-thiol
SMILESSc1ccc2ccc(Br)cc2c1-c1cccc2oc(-c3ccccc3)nc12
InChIInChI=1S/C23H14BrNOS/c24-16-11-9-14-10-12-20(27)21(18(14)13-16)17-7-4-8-19-22(17)25-23(26-19)15-5-2-1-3-6-15/h1-13,27H
InChIKeyWTQUCUUGSZZYAH-UHFFFAOYSA-N
XLogP7.37
TPSA26.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.34
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]-2-phenyl-1,3-benzoxazole
CID 174332961
4-(10-benzo[e][1]benzofuran-1-ylanthracen-9-yl)-2-phenyl-1,3-benzoxazole
CID 174306972
17-bromo-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
CID 177085985
9-bromo-2,6-diphenyl-[1,3]oxazolo[5,4-c]carbazole
CID 142725738
2-phenyl-4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
CID 147571210
4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-naphthalen-1-yl-2-phenyl-1,3-benzoxazole
CID 153310365
4-[4-[2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]phenyl]benzonitrile
CID 175190264
3-naphthalen-2-yl-N-phenyl-N-[4-(2-phenyl-1,3-benzoxazol-4-yl)phenyl]aniline
CID 176785495
N-(4-naphthalen-1-ylphenyl)-N-[4-(2-phenyl-1,3-benzoxazol-4-yl)phenyl]dibenzofuran-3-amine
CID 176785595
6-(4-bromophenyl)-9-naphthalen-2-yl-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine
CID 162711576
4-(4-carbazol-9-yl-6-dibenzofuran-3-yl-1,3,5-triazin-2-yl)-2-phenyl-1,3-benzoxazole
CID 171756550
6-(3-dibenzofuran-4-ylphenyl)-2,4-bis(4-phenylphenyl)-1,3-benzoxazole
CID 137473418

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-(2-phenyl-1,3-benzoxazol-4-yl)naphthalene-2-thiol?
The IUPAC name of 7-bromo-1-(2-phenyl-1,3-benzoxazol-4-yl)naphthalene-2-thiol (CID 177086330) is 7-bromo-1-(2-phenyl-1,3-benzoxazol-4-yl)naphthalene-2-thiol.
What is the SMILES notation for 7-bromo-1-(2-phenyl-1,3-benzoxazol-4-yl)naphthalene-2-thiol?
The canonical SMILES for 7-bromo-1-(2-phenyl-1,3-benzoxazol-4-yl)naphthalene-2-thiol is Sc1ccc2ccc(Br)cc2c1-c1cccc2oc(-c3ccccc3)nc12.
What is the InChIKey of 7-bromo-1-(2-phenyl-1,3-benzoxazol-4-yl)naphthalene-2-thiol?
The InChIKey is WTQUCUUGSZZYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrNOS/c24-16-11-9-14-10-12-20(27)21(18(14)13-16)17-7-4-8-19-22(17)25-23(26-19)15-5-2-1-3-6-15/h1-13,27H.
What are the key properties of 7-bromo-1-(2-phenyl-1,3-benzoxazol-4-yl)naphthalene-2-thiol?
7-bromo-1-(2-phenyl-1,3-benzoxazol-4-yl)naphthalene-2-thiol has a molecular weight of 432.34 g/mol, XLogP of 7.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-(2-phenyl-1,3-benzoxazol-4-yl)naphthalene-2-thiol is sourced from PubChem (CID 177086330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).