5-chloro-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)thiophene-2-carboxamide

C16H11ClN2OS2 — CID 959120

IUPAC5-chloro-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)thiophene-2-carboxamide
SMILESO=C(Nc1nc2c(s1)CCc1ccccc1-2)c1ccc(Cl)s1
InChIInChI=1S/C16H11ClN2OS2/c17-13-8-7-12(21-13)15(20)19-16-18-14-10-4-2-1-3-9(10)5-6-11(14)22-16/h1-4,7-8H,5-6H2,(H,18,19,20)
InChIKeyDGGIZUIMIPKZLY-UHFFFAOYSA-N
MW346.86 g/mol
LogP4.88
Rot. Bonds2

About 5-chloro-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)thiophene-2-carboxamide

5-chloro-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)thiophene-2-carboxamide (PubChem CID 959120) has the molecular formula C16H11ClN2OS2 and a molecular weight of 346.86 g/mol. Its IUPAC name is 5-chloro-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)thiophene-2-carboxamide
PubChem CID959120
Molecular FormulaC16H11ClN2OS2
Molecular Weight346.86 g/mol
Exact Mass346.00
IUPAC Name5-chloro-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)thiophene-2-carboxamide
SMILESO=C(Nc1nc2c(s1)CCc1ccccc1-2)c1ccc(Cl)s1
InChIInChI=1S/C16H11ClN2OS2/c17-13-8-7-12(21-13)15(20)19-16-18-14-10-4-2-1-3-9(10)5-6-11(14)22-16/h1-4,7-8H,5-6H2,(H,18,19,20)
InChIKeyDGGIZUIMIPKZLY-UHFFFAOYSA-N
XLogP4.88
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)thiophene-2-carboxamide (CID 959120) is 5-chloro-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)thiophene-2-carboxamide is O=C(Nc1nc2c(s1)CCc1ccccc1-2)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)thiophene-2-carboxamide?
The InChIKey is DGGIZUIMIPKZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2OS2/c17-13-8-7-12(21-13)15(20)19-16-18-14-10-4-2-1-3-9(10)5-6-11(14)22-16/h1-4,7-8H,5-6H2,(H,18,19,20).
What are the key properties of 5-chloro-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)thiophene-2-carboxamide?
5-chloro-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)thiophene-2-carboxamide has a molecular weight of 346.86 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 959120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).