5-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide

C18H11ClFN3OS2 — CID 18582037

IUPAC5-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
SMILESO=C(c1ccc(Cl)s1)N(Cc1ccccn1)c1nc2c(F)cccc2s1
InChIInChI=1S/C18H11ClFN3OS2/c19-15-8-7-14(25-15)17(24)23(10-11-4-1-2-9-21-11)18-22-16-12(20)5-3-6-13(16)26-18/h1-9H,10H2
InChIKeySUEVBUXJKBTXQO-UHFFFAOYSA-N
MW403.89 g/mol
LogP5.39
Rot. Bonds4

About 5-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide

5-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide (PubChem CID 18582037) has the molecular formula C18H11ClFN3OS2 and a molecular weight of 403.89 g/mol. Its IUPAC name is 5-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
PubChem CID18582037
Molecular FormulaC18H11ClFN3OS2
Molecular Weight403.89 g/mol
Exact Mass403.00
IUPAC Name5-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
SMILESO=C(c1ccc(Cl)s1)N(Cc1ccccn1)c1nc2c(F)cccc2s1
InChIInChI=1S/C18H11ClFN3OS2/c19-15-8-7-14(25-15)17(24)23(10-11-4-1-2-9-21-11)18-22-16-12(20)5-3-6-13(16)26-18/h1-9H,10H2
InChIKeySUEVBUXJKBTXQO-UHFFFAOYSA-N
XLogP5.39
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.89
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide (CID 18582037) is 5-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide is O=C(c1ccc(Cl)s1)N(Cc1ccccn1)c1nc2c(F)cccc2s1.
What is the InChIKey of 5-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide?
The InChIKey is SUEVBUXJKBTXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClFN3OS2/c19-15-8-7-14(25-15)17(24)23(10-11-4-1-2-9-21-11)18-22-16-12(20)5-3-6-13(16)26-18/h1-9H,10H2.
What are the key properties of 5-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide?
5-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide has a molecular weight of 403.89 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 18582037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).