5-(1,3-benzothiazol-2-yl)-N-[3-(1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide

C25H15N3O2S2 — CID 16815504

IUPAC5-(1,3-benzothiazol-2-yl)-N-[3-(1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1ccc(-c2nc3ccccc3s2)s1
InChIInChI=1S/C25H15N3O2S2/c29-23(21-12-13-22(31-21)25-28-18-9-2-4-11-20(18)32-25)26-16-7-5-6-15(14-16)24-27-17-8-1-3-10-19(17)30-24/h1-14H,(H,26,29)
InChIKeyDYDPUJLWCXIHTP-UHFFFAOYSA-N
MW453.55 g/mol
LogP7.09
Rot. Bonds4

About 5-(1,3-benzothiazol-2-yl)-N-[3-(1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide

5-(1,3-benzothiazol-2-yl)-N-[3-(1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide (PubChem CID 16815504) has the molecular formula C25H15N3O2S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-N-[3-(1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-N-[3-(1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide
PubChem CID16815504
Molecular FormulaC25H15N3O2S2
Molecular Weight453.55 g/mol
Exact Mass453.06
IUPAC Name5-(1,3-benzothiazol-2-yl)-N-[3-(1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1ccc(-c2nc3ccccc3s2)s1
InChIInChI=1S/C25H15N3O2S2/c29-23(21-12-13-22(31-21)25-28-18-9-2-4-11-20(18)32-25)26-16-7-5-6-15(14-16)24-27-17-8-1-3-10-19(17)30-24/h1-14H,(H,26,29)
InChIKeyDYDPUJLWCXIHTP-UHFFFAOYSA-N
XLogP7.09
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.55
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-N-[3-(1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-N-[3-(1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide (CID 16815504) is 5-(1,3-benzothiazol-2-yl)-N-[3-(1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-N-[3-(1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-N-[3-(1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide is O=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1ccc(-c2nc3ccccc3s2)s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-N-[3-(1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide?
The InChIKey is DYDPUJLWCXIHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15N3O2S2/c29-23(21-12-13-22(31-21)25-28-18-9-2-4-11-20(18)32-25)26-16-7-5-6-15(14-16)24-27-17-8-1-3-10-19(17)30-24/h1-14H,(H,26,29).
What are the key properties of 5-(1,3-benzothiazol-2-yl)-N-[3-(1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide?
5-(1,3-benzothiazol-2-yl)-N-[3-(1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide has a molecular weight of 453.55 g/mol, XLogP of 7.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-N-[3-(1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 16815504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).