N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxamide

C29H19F2N3O2S2 — CID 2390800

IUPACN-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxamide
SMILESCOc1ccc2cc(-c3cc(C(=O)Nc4nc5ccc(SC(F)F)cc5s4)c4ccccc4n3)ccc2c1
InChIInChI=1S/C29H19F2N3O2S2/c1-36-19-9-8-16-12-18(7-6-17(16)13-19)25-15-22(21-4-2-3-5-23(21)32-25)27(35)34-29-33-24-11-10-20(37-28(30)31)14-26(24)38-29/h2-15,28H,1H3,(H,33,34,35)
InChIKeySJNNCVUJINBNHG-UHFFFAOYSA-N
MW543.62 g/mol
LogP8.24
Rot. Bonds6

About N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxamide

N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxamide (PubChem CID 2390800) has the molecular formula C29H19F2N3O2S2 and a molecular weight of 543.62 g/mol. Its IUPAC name is N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxamide
PubChem CID2390800
Molecular FormulaC29H19F2N3O2S2
Molecular Weight543.62 g/mol
Exact Mass543.09
IUPAC NameN-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxamide
SMILESCOc1ccc2cc(-c3cc(C(=O)Nc4nc5ccc(SC(F)F)cc5s4)c4ccccc4n3)ccc2c1
InChIInChI=1S/C29H19F2N3O2S2/c1-36-19-9-8-16-12-18(7-6-17(16)13-19)25-15-22(21-4-2-3-5-23(21)32-25)27(35)34-29-33-24-11-10-20(37-28(30)31)14-26(24)38-29/h2-15,28H,1H3,(H,33,34,35)
InChIKeySJNNCVUJINBNHG-UHFFFAOYSA-N
XLogP8.24
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxamide?
The IUPAC name of N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxamide (CID 2390800) is N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxamide is COc1ccc2cc(-c3cc(C(=O)Nc4nc5ccc(SC(F)F)cc5s4)c4ccccc4n3)ccc2c1.
What is the InChIKey of N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxamide?
The InChIKey is SJNNCVUJINBNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F2N3O2S2/c1-36-19-9-8-16-12-18(7-6-17(16)13-19)25-15-22(21-4-2-3-5-23(21)32-25)27(35)34-29-33-24-11-10-20(37-28(30)31)14-26(24)38-29/h2-15,28H,1H3,(H,33,34,35).
What are the key properties of N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxamide?
N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxamide has a molecular weight of 543.62 g/mol, XLogP of 8.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxamide is sourced from PubChem (CID 2390800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).