2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxothiazetidin-2-yl)benzamide

C23H16Cl2N4O3S — CID 90129767

IUPAC2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxothiazetidin-2-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2ccc3cnccc3n2)c1)c1ccc(N2CCS2(=O)=O)cc1Cl
InChIInChI=1S/C23H16Cl2N4O3S/c24-19-5-2-15(11-18(19)22-6-1-14-13-26-8-7-21(14)28-22)27-23(30)17-4-3-16(12-20(17)25)29-9-10-33(29,31)32/h1-8,11-13H,9-10H2,(H,27,30)
InChIKeyCMLWBSZKBALFPM-UHFFFAOYSA-N
MW499.38 g/mol
LogP5.01
Rot. Bonds4

About 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxothiazetidin-2-yl)benzamide

2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxothiazetidin-2-yl)benzamide (PubChem CID 90129767) has the molecular formula C23H16Cl2N4O3S and a molecular weight of 499.38 g/mol. Its IUPAC name is 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxothiazetidin-2-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxothiazetidin-2-yl)benzamide
PubChem CID90129767
Molecular FormulaC23H16Cl2N4O3S
Molecular Weight499.38 g/mol
Exact Mass498.03
IUPAC Name2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxothiazetidin-2-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2ccc3cnccc3n2)c1)c1ccc(N2CCS2(=O)=O)cc1Cl
InChIInChI=1S/C23H16Cl2N4O3S/c24-19-5-2-15(11-18(19)22-6-1-14-13-26-8-7-21(14)28-22)27-23(30)17-4-3-16(12-20(17)25)29-9-10-33(29,31)32/h1-8,11-13H,9-10H2,(H,27,30)
InChIKeyCMLWBSZKBALFPM-UHFFFAOYSA-N
XLogP5.01
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.38
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxothiazetidin-2-yl)benzamide?
The IUPAC name of 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxothiazetidin-2-yl)benzamide (CID 90129767) is 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxothiazetidin-2-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxothiazetidin-2-yl)benzamide?
The canonical SMILES for 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxothiazetidin-2-yl)benzamide is O=C(Nc1ccc(Cl)c(-c2ccc3cnccc3n2)c1)c1ccc(N2CCS2(=O)=O)cc1Cl.
What is the InChIKey of 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxothiazetidin-2-yl)benzamide?
The InChIKey is CMLWBSZKBALFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N4O3S/c24-19-5-2-15(11-18(19)22-6-1-14-13-26-8-7-21(14)28-22)27-23(30)17-4-3-16(12-20(17)25)29-9-10-33(29,31)32/h1-8,11-13H,9-10H2,(H,27,30).
What are the key properties of 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxothiazetidin-2-yl)benzamide?
2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxothiazetidin-2-yl)benzamide has a molecular weight of 499.38 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxothiazetidin-2-yl)benzamide is sourced from PubChem (CID 90129767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).