2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid

C18H17N3O4S — CID 2082651

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid
SMILESC=CCn1c(SCc2c(C)noc2C)nc2cc(C(=O)O)ccc2c1=O
InChIInChI=1S/C18H17N3O4S/c1-4-7-21-16(22)13-6-5-12(17(23)24)8-15(13)19-18(21)26-9-14-10(2)20-25-11(14)3/h4-6,8H,1,7,9H2,2-3H3,(H,23,24)
InChIKeyGXBQFJYMPIFMRX-UHFFFAOYSA-N
MW371.42 g/mol
LogP3.18
Rot. Bonds6

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid (PubChem CID 2082651) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid
PubChem CID2082651
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid
SMILESC=CCn1c(SCc2c(C)noc2C)nc2cc(C(=O)O)ccc2c1=O
InChIInChI=1S/C18H17N3O4S/c1-4-7-21-16(22)13-6-5-12(17(23)24)8-15(13)19-18(21)26-9-14-10(2)20-25-11(14)3/h4-6,8H,1,7,9H2,2-3H3,(H,23,24)
InChIKeyGXBQFJYMPIFMRX-UHFFFAOYSA-N
XLogP3.18
TPSA98.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 2376084
3-Cyclopropyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one
CID 8981718
2-{[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}-3-propylquinazolin-4(3H)-one
CID 2378629
2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-methylphenyl)quinazolin-4-one
CID 4781707
2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-propan-2-ylquinazolin-4-one
CID 8151654
3-[2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methylsulfonyl]ethyl]quinazolin-4-one
CID 71916284
5-[3-(4-Fluorophenyl)-7-(3-methyl-1,2-oxazol-5-yl)-4-oxoquinazolin-2-yl]pentanoic acid
CID 68349205
5-[3-(4-Fluorocyclohexa-2,4-dien-1-yl)-4-oxo-7-(5-phenyl-1,2-oxazol-3-yl)quinazolin-2-yl]pentanoic acid
CID 123147831
5-[7-(5-Cyclopropyl-1,2-oxazol-3-yl)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-4-oxoquinazolin-2-yl]pentanoic acid
CID 134476546
5-[7-(5-Ethyl-1,2-oxazol-3-yl)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-4-oxoquinazolin-2-yl]pentanoic acid
CID 144364863
2-{[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}-3-(4-fluorobenzyl)quinazolin-4(3H)-one
CID 4368662
2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[2-(4-fluorophenyl)ethyl]quinazolin-4-one
CID 4782393

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid (CID 2082651) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid is C=CCn1c(SCc2c(C)noc2C)nc2cc(C(=O)O)ccc2c1=O.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid?
The InChIKey is GXBQFJYMPIFMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-4-7-21-16(22)13-6-5-12(17(23)24)8-15(13)19-18(21)26-9-14-10(2)20-25-11(14)3/h4-6,8H,1,7,9H2,2-3H3,(H,23,24).
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid has a molecular weight of 371.42 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid is sourced from PubChem (CID 2082651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).