2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide

C23H17Cl2N5O3S — CID 118466473

IUPAC2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2ccc3cnccc3n2)c1)c1ccc(N2CCNS2(=O)=O)cc1Cl
InChIInChI=1S/C23H17Cl2N5O3S/c24-19-5-2-15(11-18(19)22-6-1-14-13-26-8-7-21(14)29-22)28-23(31)17-4-3-16(12-20(17)25)30-10-9-27-34(30,32)33/h1-8,11-13,27H,9-10H2,(H,28,31)
InChIKeyCBUSOGMQGJYNJB-UHFFFAOYSA-N
MW514.39 g/mol
LogP4.51
Rot. Bonds4

About 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide

2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide (PubChem CID 118466473) has the molecular formula C23H17Cl2N5O3S and a molecular weight of 514.39 g/mol. Its IUPAC name is 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide
PubChem CID118466473
Molecular FormulaC23H17Cl2N5O3S
Molecular Weight514.39 g/mol
Exact Mass513.04
IUPAC Name2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2ccc3cnccc3n2)c1)c1ccc(N2CCNS2(=O)=O)cc1Cl
InChIInChI=1S/C23H17Cl2N5O3S/c24-19-5-2-15(11-18(19)22-6-1-14-13-26-8-7-21(14)29-22)28-23(31)17-4-3-16(12-20(17)25)30-10-9-27-34(30,32)33/h1-8,11-13,27H,9-10H2,(H,28,31)
InChIKeyCBUSOGMQGJYNJB-UHFFFAOYSA-N
XLogP4.51
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.39
LogP ≤ 54.51
H-Bond Donors ≤ 52
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-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide?
The IUPAC name of 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide (CID 118466473) is 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide?
The canonical SMILES for 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide is O=C(Nc1ccc(Cl)c(-c2ccc3cnccc3n2)c1)c1ccc(N2CCNS2(=O)=O)cc1Cl.
What is the InChIKey of 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide?
The InChIKey is CBUSOGMQGJYNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N5O3S/c24-19-5-2-15(11-18(19)22-6-1-14-13-26-8-7-21(14)29-22)28-23(31)17-4-3-16(12-20(17)25)30-10-9-27-34(30,32)33/h1-8,11-13,27H,9-10H2,(H,28,31).
What are the key properties of 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide?
2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide has a molecular weight of 514.39 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 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-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide is sourced from PubChem (CID 118466473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).