N-[2-(4-methylphenyl)ethyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide

C20H17N3O2S2 — CID 4525723

IUPACN-[2-(4-methylphenyl)ethyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
SMILESCc1ccc(CCNC(=O)c2sc(=S)n3c2[nH]c(=O)c2ccccc23)cc1
InChIInChI=1S/C20H17N3O2S2/c1-12-6-8-13(9-7-12)10-11-21-19(25)16-17-22-18(24)14-4-2-3-5-15(14)23(17)20(26)27-16/h2-9H,10-11H2,1H3,(H,21,25)(H,22,24)
InChIKeyCWWCWGYXSUOXEA-UHFFFAOYSA-N
MW395.51 g/mol
LogP3.85
Rot. Bonds4

About N-[2-(4-methylphenyl)ethyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide

N-[2-(4-methylphenyl)ethyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide (PubChem CID 4525723) has the molecular formula C20H17N3O2S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)ethyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)ethyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
PubChem CID4525723
Molecular FormulaC20H17N3O2S2
Molecular Weight395.51 g/mol
Exact Mass395.08
IUPAC NameN-[2-(4-methylphenyl)ethyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
SMILESCc1ccc(CCNC(=O)c2sc(=S)n3c2[nH]c(=O)c2ccccc23)cc1
InChIInChI=1S/C20H17N3O2S2/c1-12-6-8-13(9-7-12)10-11-21-19(25)16-17-22-18(24)14-4-2-3-5-15(14)23(17)20(26)27-16/h2-9H,10-11H2,1H3,(H,21,25)(H,22,24)
InChIKeyCWWCWGYXSUOXEA-UHFFFAOYSA-N
XLogP3.85
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-8-oxo-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,9,11(15)-tetraene-5-carboxamide
CID 50761994
5-oxo-8-N-(4-phenylbutan-2-yl)-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
CID 22588325
7-bromo-N-[(2-methoxyphenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
CID 50761634
7-chloro-N-(2-ethylphenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
CID 50760474
3-N-cyclopentyl-8-N-(3-methylbutyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
CID 3664422
3-N-cyclopentyl-8-N-[(2-methoxyphenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
CID 3664420
5-amino-N-[2-(4-methylphenyl)ethyl]-2-oxo-1H-quinoline-3-carboxamide
CID 142731731
N-[2-(4-methoxyphenyl)ethyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135638515
3-(4-methylphenyl)sulfanyl-N-(2-phenylethyl)-1H-indole-2-carboxamide
CID 22513661
N-[2-(4-chlorophenyl)ethyl]-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 20880908
2-(1-methylindol-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 4523425
N-[2-(4-methylphenyl)ethylcarbamothioyl]benzamide
CID 88874738

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)ethyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
The IUPAC name of N-[2-(4-methylphenyl)ethyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide (CID 4525723) is N-[2-(4-methylphenyl)ethyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide.
What is the SMILES notation for N-[2-(4-methylphenyl)ethyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
The canonical SMILES for N-[2-(4-methylphenyl)ethyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide is Cc1ccc(CCNC(=O)c2sc(=S)n3c2[nH]c(=O)c2ccccc23)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)ethyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
The InChIKey is CWWCWGYXSUOXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S2/c1-12-6-8-13(9-7-12)10-11-21-19(25)16-17-22-18(24)14-4-2-3-5-15(14)23(17)20(26)27-16/h2-9H,10-11H2,1H3,(H,21,25)(H,22,24).
What are the key properties of N-[2-(4-methylphenyl)ethyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
N-[2-(4-methylphenyl)ethyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide has a molecular weight of 395.51 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)ethyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide is sourced from PubChem (CID 4525723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).