4-(1,2-benzothiazol-3-yl)-1,3-benzoxazole

C14H8N2OS — CID 173359664

IUPAC4-(1,2-benzothiazol-3-yl)-1,3-benzoxazole
SMILESc1cc(-c2nsc3ccccc23)c2ncoc2c1
InChIInChI=1S/C14H8N2OS/c1-2-7-12-9(4-1)13(16-18-12)10-5-3-6-11-14(10)15-8-17-11/h1-8H
InChIKeyULXHPDKUITWOIU-UHFFFAOYSA-N
MW252.30 g/mol
LogP4.10
Rot. Bonds1

About 4-(1,2-benzothiazol-3-yl)-1,3-benzoxazole

4-(1,2-benzothiazol-3-yl)-1,3-benzoxazole (PubChem CID 173359664) has the molecular formula C14H8N2OS and a molecular weight of 252.30 g/mol. Its IUPAC name is 4-(1,2-benzothiazol-3-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name4-(1,2-benzothiazol-3-yl)-1,3-benzoxazole
PubChem CID173359664
Molecular FormulaC14H8N2OS
Molecular Weight252.30 g/mol
Exact Mass252.04
IUPAC Name4-(1,2-benzothiazol-3-yl)-1,3-benzoxazole
SMILESc1cc(-c2nsc3ccccc23)c2ncoc2c1
InChIInChI=1S/C14H8N2OS/c1-2-7-12-9(4-1)13(16-18-12)10-5-3-6-11-14(10)15-8-17-11/h1-8H
InChIKeyULXHPDKUITWOIU-UHFFFAOYSA-N
XLogP4.10
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,2,3-benzothiadiazol-4-yl)-1,3-benzoxazole
CID 166340248
4-(4-fluorophenyl)-1,3-benzoxazole
CID 67857782
3-(2,5-dihydro-1H-pyrrol-3-yl)-1,2-benzothiazole
CID 171510226
4-(4-pyridin-3-ylphenyl)-1,3-benzoxazole
CID 150971270
4-(1,2,3,4-tetrahydropyridin-6-yl)-1,3-benzoxazole
CID 164750840
5,8-dioxa-3,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene
CID 58262188
3-(1,2,3,6-tetrahydropyridin-5-yl)-1,2-benzothiazole
CID 168995047
3-(1,3-benzoxazol-4-yl)propan-1-ol
CID 117277496
4-(1,2-benzothiazol-3-yl)-N,N-diethylaniline
CID 12555114
CID 161250572
CID 161250572
4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-1-benzofuran
CID 151717363
N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluorophenyl]-1,2-benzothiazol-3-amine
CID 175735497

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-benzothiazol-3-yl)-1,3-benzoxazole?
The IUPAC name of 4-(1,2-benzothiazol-3-yl)-1,3-benzoxazole (CID 173359664) is 4-(1,2-benzothiazol-3-yl)-1,3-benzoxazole.
What is the SMILES notation for 4-(1,2-benzothiazol-3-yl)-1,3-benzoxazole?
The canonical SMILES for 4-(1,2-benzothiazol-3-yl)-1,3-benzoxazole is c1cc(-c2nsc3ccccc23)c2ncoc2c1.
What is the InChIKey of 4-(1,2-benzothiazol-3-yl)-1,3-benzoxazole?
The InChIKey is ULXHPDKUITWOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2OS/c1-2-7-12-9(4-1)13(16-18-12)10-5-3-6-11-14(10)15-8-17-11/h1-8H.
What are the key properties of 4-(1,2-benzothiazol-3-yl)-1,3-benzoxazole?
4-(1,2-benzothiazol-3-yl)-1,3-benzoxazole has a molecular weight of 252.30 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-benzothiazol-3-yl)-1,3-benzoxazole is sourced from PubChem (CID 173359664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).