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

C18H11Cl2N3O2S2 — CID 50760553

IUPAC7-chloro-N-[(2-chlorophenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1sc(=S)n2c1[nH]c(=O)c1cc(Cl)ccc12
InChIInChI=1S/C18H11Cl2N3O2S2/c19-10-5-6-13-11(7-10)16(24)22-15-14(27-18(26)23(13)15)17(25)21-8-9-3-1-2-4-12(9)20/h1-7H,8H2,(H,21,25)(H,22,24)
InChIKeyNPTYECSZAQNZGB-UHFFFAOYSA-N
MW436.35 g/mol
LogP4.81
Rot. Bonds3

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

7-chloro-N-[(2-chlorophenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide (PubChem CID 50760553) has the molecular formula C18H11Cl2N3O2S2 and a molecular weight of 436.35 g/mol. Its IUPAC name is 7-chloro-N-[(2-chlorophenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[(2-chlorophenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
PubChem CID50760553
Molecular FormulaC18H11Cl2N3O2S2
Molecular Weight436.35 g/mol
Exact Mass434.97
IUPAC Name7-chloro-N-[(2-chlorophenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1sc(=S)n2c1[nH]c(=O)c1cc(Cl)ccc12
InChIInChI=1S/C18H11Cl2N3O2S2/c19-10-5-6-13-11(7-10)16(24)22-15-14(27-18(26)23(13)15)17(25)21-8-9-3-1-2-4-12(9)20/h1-7H,8H2,(H,21,25)(H,22,24)
InChIKeyNPTYECSZAQNZGB-UHFFFAOYSA-N
XLogP4.81
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 54.81
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 7-chloro-N-[(2-chlorophenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
The IUPAC name of 7-chloro-N-[(2-chlorophenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide (CID 50760553) is 7-chloro-N-[(2-chlorophenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide.
What is the SMILES notation for 7-chloro-N-[(2-chlorophenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
The canonical SMILES for 7-chloro-N-[(2-chlorophenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide is O=C(NCc1ccccc1Cl)c1sc(=S)n2c1[nH]c(=O)c1cc(Cl)ccc12.
What is the InChIKey of 7-chloro-N-[(2-chlorophenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
The InChIKey is NPTYECSZAQNZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2N3O2S2/c19-10-5-6-13-11(7-10)16(24)22-15-14(27-18(26)23(13)15)17(25)21-8-9-3-1-2-4-12(9)20/h1-7H,8H2,(H,21,25)(H,22,24).
What are the key properties of 7-chloro-N-[(2-chlorophenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
7-chloro-N-[(2-chlorophenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide has a molecular weight of 436.35 g/mol, XLogP of 4.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(2-chlorophenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide is sourced from PubChem (CID 50760553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).