(2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide

C23H18Cl2N4O2S2 — CID 2102706

About (2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide

(2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide (PubChem CID 2102706) has the molecular formula C23H18Cl2N4O2S2 and a molecular weight of 517.46 g/mol. Its IUPAC name is (2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
• PubChem CID: 2102706
• Molecular Formula: C23H18Cl2N4O2S2
• Molecular Weight: 517.46 g/mol
• Exact Mass: 516.02
• IUPAC Name: (2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
• SMILES: C=CCn1c(S[C@H](C)C(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)nc2ccccc2c1=O
• InChI: InChI=1S/C23H18Cl2N4O2S2/c1-3-10-29-21(31)15-6-4-5-7-18(15)27-23(29)33-13(2)20(30)28-22-26-19(12-32-22)14-8-9-16(24)17(25)11-14/h3-9,11-13H,1,10H2,2H3,(H,26,28,30)/t13-/m1/s1
• InChIKey: FQTYEDIMGFXZJX-CYBMUJFWSA-N
• XLogP: 6.13
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.46
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide?

The IUPAC name of (2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide (CID 2102706) is (2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide.

What is the SMILES notation for (2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide?

The canonical SMILES for (2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide is C=CCn1c(S[C@H](C)C(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)nc2ccccc2c1=O.

What is the InChIKey of (2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide?

The InChIKey is FQTYEDIMGFXZJX-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H18Cl2N4O2S2/c1-3-10-29-21(31)15-6-4-5-7-18(15)27-23(29)33-13(2)20(30)28-22-26-19(12-32-22)14-8-9-16(24)17(25)11-14/h3-9,11-13H,1,10H2,2H3,(H,26,28,30)/t13-/m1/s1.

What are the key properties of (2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide?

(2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide has a molecular weight of 517.46 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 2102706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).