N-(5-chloro-2-methylphenyl)-7-methyl-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide

C19H14ClN3O2S2 — CID 50761816

IUPACN-(5-chloro-2-methylphenyl)-7-methyl-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
SMILESCc1ccc2c(c1)c(=O)[nH]c1c(C(=O)Nc3cc(Cl)ccc3C)sc(=S)n12
InChIInChI=1S/C19H14ClN3O2S2/c1-9-3-6-14-12(7-9)17(24)22-16-15(27-19(26)23(14)16)18(25)21-13-8-11(20)5-4-10(13)2/h3-8H,1-2H3,(H,21,25)(H,22,24)
InChIKeyUZBMXEBTMFJAQS-UHFFFAOYSA-N
MW415.93 g/mol
LogP5.09
Rot. Bonds2

About N-(5-chloro-2-methylphenyl)-7-methyl-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide

N-(5-chloro-2-methylphenyl)-7-methyl-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide (PubChem CID 50761816) has the molecular formula C19H14ClN3O2S2 and a molecular weight of 415.93 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-7-methyl-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-7-methyl-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
PubChem CID50761816
Molecular FormulaC19H14ClN3O2S2
Molecular Weight415.93 g/mol
Exact Mass415.02
IUPAC NameN-(5-chloro-2-methylphenyl)-7-methyl-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
SMILESCc1ccc2c(c1)c(=O)[nH]c1c(C(=O)Nc3cc(Cl)ccc3C)sc(=S)n12
InChIInChI=1S/C19H14ClN3O2S2/c1-9-3-6-14-12(7-9)17(24)22-16-15(27-19(26)23(14)16)18(25)21-13-8-11(20)5-4-10(13)2/h3-8H,1-2H3,(H,21,25)(H,22,24)
InChIKeyUZBMXEBTMFJAQS-UHFFFAOYSA-N
XLogP5.09
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.93
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-7-methyl-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-7-methyl-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide (CID 50761816) is N-(5-chloro-2-methylphenyl)-7-methyl-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-7-methyl-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-7-methyl-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide is Cc1ccc2c(c1)c(=O)[nH]c1c(C(=O)Nc3cc(Cl)ccc3C)sc(=S)n12.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-7-methyl-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
The InChIKey is UZBMXEBTMFJAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O2S2/c1-9-3-6-14-12(7-9)17(24)22-16-15(27-19(26)23(14)16)18(25)21-13-8-11(20)5-4-10(13)2/h3-8H,1-2H3,(H,21,25)(H,22,24).
What are the key properties of N-(5-chloro-2-methylphenyl)-7-methyl-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
N-(5-chloro-2-methylphenyl)-7-methyl-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide has a molecular weight of 415.93 g/mol, XLogP of 5.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-7-methyl-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide is sourced from PubChem (CID 50761816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).