6-(4-chloro-1,3-benzothiazol-6-yl)-7-(5-methylthiophen-2-yl)-1H-1,8-naphthyridin-4-one

C20H12ClN3OS2 — CID 137438136

IUPAC6-(4-chloro-1,3-benzothiazol-6-yl)-7-(5-methylthiophen-2-yl)-1H-1,8-naphthyridin-4-one
SMILESCc1ccc(-c2nc3[nH]ccc(=O)c3cc2-c2cc(Cl)c3ncsc3c2)s1
InChIInChI=1S/C20H12ClN3OS2/c1-10-2-3-16(27-10)18-12(8-13-15(25)4-5-22-20(13)24-18)11-6-14(21)19-17(7-11)26-9-23-19/h2-9H,1H3,(H,22,24,25)
InChIKeyUAYYPFFBCPIPGV-UHFFFAOYSA-N
MW409.92 g/mol
LogP5.89
Rot. Bonds2

About 6-(4-chloro-1,3-benzothiazol-6-yl)-7-(5-methylthiophen-2-yl)-1H-1,8-naphthyridin-4-one

6-(4-chloro-1,3-benzothiazol-6-yl)-7-(5-methylthiophen-2-yl)-1H-1,8-naphthyridin-4-one (PubChem CID 137438136) has the molecular formula C20H12ClN3OS2 and a molecular weight of 409.92 g/mol. Its IUPAC name is 6-(4-chloro-1,3-benzothiazol-6-yl)-7-(5-methylthiophen-2-yl)-1H-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name6-(4-chloro-1,3-benzothiazol-6-yl)-7-(5-methylthiophen-2-yl)-1H-1,8-naphthyridin-4-one
PubChem CID137438136
Molecular FormulaC20H12ClN3OS2
Molecular Weight409.92 g/mol
Exact Mass409.01
IUPAC Name6-(4-chloro-1,3-benzothiazol-6-yl)-7-(5-methylthiophen-2-yl)-1H-1,8-naphthyridin-4-one
SMILESCc1ccc(-c2nc3[nH]ccc(=O)c3cc2-c2cc(Cl)c3ncsc3c2)s1
InChIInChI=1S/C20H12ClN3OS2/c1-10-2-3-16(27-10)18-12(8-13-15(25)4-5-22-20(13)24-18)11-6-14(21)19-17(7-11)26-9-23-19/h2-9H,1H3,(H,22,24,25)
InChIKeyUAYYPFFBCPIPGV-UHFFFAOYSA-N
XLogP5.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.92
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-1,3-benzothiazol-6-yl)-7-(5-methylthiophen-2-yl)-1H-1,8-naphthyridin-4-one?
The IUPAC name of 6-(4-chloro-1,3-benzothiazol-6-yl)-7-(5-methylthiophen-2-yl)-1H-1,8-naphthyridin-4-one (CID 137438136) is 6-(4-chloro-1,3-benzothiazol-6-yl)-7-(5-methylthiophen-2-yl)-1H-1,8-naphthyridin-4-one.
What is the SMILES notation for 6-(4-chloro-1,3-benzothiazol-6-yl)-7-(5-methylthiophen-2-yl)-1H-1,8-naphthyridin-4-one?
The canonical SMILES for 6-(4-chloro-1,3-benzothiazol-6-yl)-7-(5-methylthiophen-2-yl)-1H-1,8-naphthyridin-4-one is Cc1ccc(-c2nc3[nH]ccc(=O)c3cc2-c2cc(Cl)c3ncsc3c2)s1.
What is the InChIKey of 6-(4-chloro-1,3-benzothiazol-6-yl)-7-(5-methylthiophen-2-yl)-1H-1,8-naphthyridin-4-one?
The InChIKey is UAYYPFFBCPIPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN3OS2/c1-10-2-3-16(27-10)18-12(8-13-15(25)4-5-22-20(13)24-18)11-6-14(21)19-17(7-11)26-9-23-19/h2-9H,1H3,(H,22,24,25).
What are the key properties of 6-(4-chloro-1,3-benzothiazol-6-yl)-7-(5-methylthiophen-2-yl)-1H-1,8-naphthyridin-4-one?
6-(4-chloro-1,3-benzothiazol-6-yl)-7-(5-methylthiophen-2-yl)-1H-1,8-naphthyridin-4-one has a molecular weight of 409.92 g/mol, XLogP of 5.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-1,3-benzothiazol-6-yl)-7-(5-methylthiophen-2-yl)-1H-1,8-naphthyridin-4-one is sourced from PubChem (CID 137438136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).