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

C18H14ClFN4OS2 — CID 18589811

IUPAC5-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide
SMILESO=C(c1ccc(Cl)s1)N(CCCn1ccnc1)c1nc2c(F)cccc2s1
InChIInChI=1S/C18H14ClFN4OS2/c19-15-6-5-14(26-15)17(25)24(9-2-8-23-10-7-21-11-23)18-22-16-12(20)3-1-4-13(16)27-18/h1,3-7,10-11H,2,8-9H2
InChIKeyRYEVIZVYOGUZBU-UHFFFAOYSA-N
MW420.92 g/mol
LogP5.08
Rot. Bonds6

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

5-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide (PubChem CID 18589811) has the molecular formula C18H14ClFN4OS2 and a molecular weight of 420.92 g/mol. Its IUPAC name is 5-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide
PubChem CID18589811
Molecular FormulaC18H14ClFN4OS2
Molecular Weight420.92 g/mol
Exact Mass420.03
IUPAC Name5-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide
SMILESO=C(c1ccc(Cl)s1)N(CCCn1ccnc1)c1nc2c(F)cccc2s1
InChIInChI=1S/C18H14ClFN4OS2/c19-15-6-5-14(26-15)17(25)24(9-2-8-23-10-7-21-11-23)18-22-16-12(20)3-1-4-13(16)27-18/h1,3-7,10-11H,2,8-9H2
InChIKeyRYEVIZVYOGUZBU-UHFFFAOYSA-N
XLogP5.08
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.92
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide (CID 18589811) is 5-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide is O=C(c1ccc(Cl)s1)N(CCCn1ccnc1)c1nc2c(F)cccc2s1.
What is the InChIKey of 5-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide?
The InChIKey is RYEVIZVYOGUZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4OS2/c19-15-6-5-14(26-15)17(25)24(9-2-8-23-10-7-21-11-23)18-22-16-12(20)3-1-4-13(16)27-18/h1,3-7,10-11H,2,8-9H2.
What are the key properties of 5-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide?
5-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide has a molecular weight of 420.92 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide is sourced from PubChem (CID 18589811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).