N-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzothiazole-2-carboxamide

C21H13N3O2S — CID 4259062

IUPACN-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzothiazole-2-carboxamide
SMILESO=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1nc2ccccc2s1
InChIInChI=1S/C21H13N3O2S/c25-19(21-24-16-9-2-4-11-18(16)27-21)22-14-7-5-6-13(12-14)20-23-15-8-1-3-10-17(15)26-20/h1-12H,(H,22,25)
InChIKeyGOCWCRRVCFSOGP-UHFFFAOYSA-N
MW371.42 g/mol
LogP5.36
Rot. Bonds3

About N-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzothiazole-2-carboxamide

N-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 4259062) has the molecular formula C21H13N3O2S and a molecular weight of 371.42 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzothiazole-2-carboxamide
PubChem CID4259062
Molecular FormulaC21H13N3O2S
Molecular Weight371.42 g/mol
Exact Mass371.07
IUPAC NameN-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzothiazole-2-carboxamide
SMILESO=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1nc2ccccc2s1
InChIInChI=1S/C21H13N3O2S/c25-19(21-24-16-9-2-4-11-18(16)27-21)22-14-7-5-6-13(12-14)20-23-15-8-1-3-10-17(15)26-20/h1-12H,(H,22,25)
InChIKeyGOCWCRRVCFSOGP-UHFFFAOYSA-N
XLogP5.36
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.42
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzothiazole-2-carboxamide (CID 4259062) is N-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzothiazole-2-carboxamide is O=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1nc2ccccc2s1.
What is the InChIKey of N-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is GOCWCRRVCFSOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O2S/c25-19(21-24-16-9-2-4-11-18(16)27-21)22-14-7-5-6-13(12-14)20-23-15-8-1-3-10-17(15)26-20/h1-12H,(H,22,25).
What are the key properties of N-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzothiazole-2-carboxamide?
N-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 371.42 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 4259062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).