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

C19H14BrN3O3S2 — CID 50761634

IUPAC7-bromo-N-[(2-methoxyphenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
SMILESCOc1ccccc1CNC(=O)c1sc(=S)n2c1[nH]c(=O)c1cc(Br)ccc12
InChIInChI=1S/C19H14BrN3O3S2/c1-26-14-5-3-2-4-10(14)9-21-18(25)15-16-22-17(24)12-8-11(20)6-7-13(12)23(16)19(27)28-15/h2-8H,9H2,1H3,(H,21,25)(H,22,24)
InChIKeyDMKZOVRMVNXRDD-UHFFFAOYSA-N
MW476.38 g/mol
LogP4.27
Rot. Bonds4

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

7-bromo-N-[(2-methoxyphenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide (PubChem CID 50761634) has the molecular formula C19H14BrN3O3S2 and a molecular weight of 476.38 g/mol. Its IUPAC name is 7-bromo-N-[(2-methoxyphenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide.

Molecular Properties

Compound Name7-bromo-N-[(2-methoxyphenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
PubChem CID50761634
Molecular FormulaC19H14BrN3O3S2
Molecular Weight476.38 g/mol
Exact Mass474.97
IUPAC Name7-bromo-N-[(2-methoxyphenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
SMILESCOc1ccccc1CNC(=O)c1sc(=S)n2c1[nH]c(=O)c1cc(Br)ccc12
InChIInChI=1S/C19H14BrN3O3S2/c1-26-14-5-3-2-4-10(14)9-21-18(25)15-16-22-17(24)12-8-11(20)6-7-13(12)23(16)19(27)28-15/h2-8H,9H2,1H3,(H,21,25)(H,22,24)
InChIKeyDMKZOVRMVNXRDD-UHFFFAOYSA-N
XLogP4.27
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.38
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
6-bromo-N-[(2-methoxyphenyl)methyl]-2-methylquinoline-4-carboxamide
CID 46291475
N-[(2-methoxyphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27252855
2-(8-bromo-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 30849331
N-[(2-methoxyphenyl)methyl]-1-methyl-2-oxoquinoline-4-carboxamide
CID 110694477
3-(3-bromophenoxy)-N-[(2-methoxyphenyl)methyl]propanamide
CID 26776021
N'-(3-bromophenyl)-N-[(2-methoxyphenyl)methyl]propanediamide
CID 108946963
methyl 3-[4-amino-5-[(2-methoxyphenyl)methylcarbamoyl]-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoate
CID 27536978
N-[(5-bromo-2-methoxyphenyl)methyl]benzamide
CID 49172987
5-bromo-N-[(2-methoxyphenyl)methyl]pyridine-2-carboxamide
CID 62953516
N-[(2-methoxyphenyl)methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 26734258
2,3-dimethoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 912335

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[(2-methoxyphenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
The IUPAC name of 7-bromo-N-[(2-methoxyphenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide (CID 50761634) is 7-bromo-N-[(2-methoxyphenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide.
What is the SMILES notation for 7-bromo-N-[(2-methoxyphenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
The canonical SMILES for 7-bromo-N-[(2-methoxyphenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide is COc1ccccc1CNC(=O)c1sc(=S)n2c1[nH]c(=O)c1cc(Br)ccc12.
What is the InChIKey of 7-bromo-N-[(2-methoxyphenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
The InChIKey is DMKZOVRMVNXRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3O3S2/c1-26-14-5-3-2-4-10(14)9-21-18(25)15-16-22-17(24)12-8-11(20)6-7-13(12)23(16)19(27)28-15/h2-8H,9H2,1H3,(H,21,25)(H,22,24).
What are the key properties of 7-bromo-N-[(2-methoxyphenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
7-bromo-N-[(2-methoxyphenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide has a molecular weight of 476.38 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[(2-methoxyphenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide is sourced from PubChem (CID 50761634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).