N-[2-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]propanamide

C22H21N3O2S2 — CID 22580286

IUPACN-[2-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]propanamide
SMILESCCC(=O)Nc1ccc2nc(SCc3cc(=O)c4cc(C)cc(C)c4[nH]3)sc2c1
InChIInChI=1S/C22H21N3O2S2/c1-4-20(27)23-14-5-6-17-19(10-14)29-22(25-17)28-11-15-9-18(26)16-8-12(2)7-13(3)21(16)24-15/h5-10H,4,11H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyDEQSPRZRNHPVHG-UHFFFAOYSA-N
MW423.56 g/mol
LogP5.40
Rot. Bonds5

About N-[2-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]propanamide

N-[2-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]propanamide (PubChem CID 22580286) has the molecular formula C22H21N3O2S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is N-[2-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]propanamide.

Molecular Properties

Compound NameN-[2-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]propanamide
PubChem CID22580286
Molecular FormulaC22H21N3O2S2
Molecular Weight423.56 g/mol
Exact Mass423.11
IUPAC NameN-[2-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]propanamide
SMILESCCC(=O)Nc1ccc2nc(SCc3cc(=O)c4cc(C)cc(C)c4[nH]3)sc2c1
InChIInChI=1S/C22H21N3O2S2/c1-4-20(27)23-14-5-6-17-19(10-14)29-22(25-17)28-11-15-9-18(26)16-8-12(2)7-13(3)21(16)24-15/h5-10H,4,11H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyDEQSPRZRNHPVHG-UHFFFAOYSA-N
XLogP5.40
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]propanamide with MolForge

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Related Compounds

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N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide
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N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]pentanamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]propanamide?
The IUPAC name of N-[2-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]propanamide (CID 22580286) is N-[2-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]propanamide.
What is the SMILES notation for N-[2-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]propanamide?
The canonical SMILES for N-[2-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]propanamide is CCC(=O)Nc1ccc2nc(SCc3cc(=O)c4cc(C)cc(C)c4[nH]3)sc2c1.
What is the InChIKey of N-[2-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]propanamide?
The InChIKey is DEQSPRZRNHPVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S2/c1-4-20(27)23-14-5-6-17-19(10-14)29-22(25-17)28-11-15-9-18(26)16-8-12(2)7-13(3)21(16)24-15/h5-10H,4,11H2,1-3H3,(H,23,27)(H,24,26).
What are the key properties of N-[2-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]propanamide?
N-[2-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]propanamide has a molecular weight of 423.56 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]propanamide is sourced from PubChem (CID 22580286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).