2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-3H-quinazolin-4-one

C11H6N4O3S2 — CID 135997718

IUPAC2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(Sc2ncc([N+](=O)[O-])s2)nc2ccccc12
InChIInChI=1S/C11H6N4O3S2/c16-9-6-3-1-2-4-7(6)13-10(14-9)20-11-12-5-8(19-11)15(17)18/h1-5H,(H,13,14,16)
InChIKeyPLRTYPWAUJAXBO-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.44
Rot. Bonds3

About 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-3H-quinazolin-4-one

2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-3H-quinazolin-4-one (PubChem CID 135997718) has the molecular formula C11H6N4O3S2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-3H-quinazolin-4-one
PubChem CID135997718
Molecular FormulaC11H6N4O3S2
Molecular Weight306.33 g/mol
Exact Mass305.99
IUPAC Name2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(Sc2ncc([N+](=O)[O-])s2)nc2ccccc12
InChIInChI=1S/C11H6N4O3S2/c16-9-6-3-1-2-4-7(6)13-10(14-9)20-11-12-5-8(19-11)15(17)18/h1-5H,(H,13,14,16)
InChIKeyPLRTYPWAUJAXBO-UHFFFAOYSA-N
XLogP2.44
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-tert-butylphenyl)sulfanyl-5-nitro-1,3-thiazole
CID 173319985
2-(2-phenylquinazolin-4-yl)sulfanyl-3H-quinazolin-4-one
CID 135696924
4-nitro-N'-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]benzohydrazide
CID 172877530
[4-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]phenyl]methanol
CID 102771204
2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251
2-(2-iodo-3-nitrophenyl)-3H-quinazolin-4-one
CID 168552944
2-[(E)-3-phenylprop-2-enyl]sulfanyl-3H-quinazolin-4-one
CID 135514004
4-(4-nitrophenyl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one
CID 25196726
N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]hydroxylamine
CID 170454170
N-(2-chlorophenyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 18778734
2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-3-propyl-5,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione
CID 54154075
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3H-quinazolin-4-one;2,4,6-trinitrophenol
CID 136632897

Frequently Asked Questions

What is the IUPAC name of 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-3H-quinazolin-4-one (CID 135997718) is 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-3H-quinazolin-4-one is O=c1[nH]c(Sc2ncc([N+](=O)[O-])s2)nc2ccccc12.
What is the InChIKey of 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-3H-quinazolin-4-one?
The InChIKey is PLRTYPWAUJAXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N4O3S2/c16-9-6-3-1-2-4-7(6)13-10(14-9)20-11-12-5-8(19-11)15(17)18/h1-5H,(H,13,14,16).
What are the key properties of 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-3H-quinazolin-4-one?
2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-3H-quinazolin-4-one has a molecular weight of 306.33 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135997718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).