(2S)-2-[[amino-(2,6-dichlorophenyl)methylidene]amino]-3-[4-(1-methyl-6-nitro-4-oxo-2-sulfanylidenequinazolin-3-yl)phenyl]propanoic acid

C25H19Cl2N5O5S — CID 163892602

IUPAC(2S)-2-[[amino-(2,6-dichlorophenyl)methylidene]amino]-3-[4-(1-methyl-6-nitro-4-oxo-2-sulfanylidenequinazolin-3-yl)phenyl]propanoic acid
SMILESCn1c(=S)n(-c2ccc(C[C@H](/N=C(\N)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C25H19Cl2N5O5S/c1-30-20-10-9-15(32(36)37)12-16(20)23(33)31(25(30)38)14-7-5-13(6-8-14)11-19(24(34)35)29-22(28)21-17(26)3-2-4-18(21)27/h2-10,12,19H,11H2,1H3,(H2,28,29)(H,34,35)/t19-/m0/s1
InChIKeyQCVHRUOEBWZUED-IBGZPJMESA-N
MW572.43 g/mol
LogP4.67
Rot. Bonds7

About (2S)-2-[[amino-(2,6-dichlorophenyl)methylidene]amino]-3-[4-(1-methyl-6-nitro-4-oxo-2-sulfanylidenequinazolin-3-yl)phenyl]propanoic acid

(2S)-2-[[amino-(2,6-dichlorophenyl)methylidene]amino]-3-[4-(1-methyl-6-nitro-4-oxo-2-sulfanylidenequinazolin-3-yl)phenyl]propanoic acid (PubChem CID 163892602) has the molecular formula C25H19Cl2N5O5S and a molecular weight of 572.43 g/mol. Its IUPAC name is (2S)-2-[[amino-(2,6-dichlorophenyl)methylidene]amino]-3-[4-(1-methyl-6-nitro-4-oxo-2-sulfanylidenequinazolin-3-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[amino-(2,6-dichlorophenyl)methylidene]amino]-3-[4-(1-methyl-6-nitro-4-oxo-2-sulfanylidenequinazolin-3-yl)phenyl]propanoic acid
PubChem CID163892602
Molecular FormulaC25H19Cl2N5O5S
Molecular Weight572.43 g/mol
Exact Mass571.05
IUPAC Name(2S)-2-[[amino-(2,6-dichlorophenyl)methylidene]amino]-3-[4-(1-methyl-6-nitro-4-oxo-2-sulfanylidenequinazolin-3-yl)phenyl]propanoic acid
SMILESCn1c(=S)n(-c2ccc(C[C@H](/N=C(\N)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C25H19Cl2N5O5S/c1-30-20-10-9-15(32(36)37)12-16(20)23(33)31(25(30)38)14-7-5-13(6-8-14)11-19(24(34)35)29-22(28)21-17(26)3-2-4-18(21)27/h2-10,12,19H,11H2,1H3,(H2,28,29)(H,34,35)/t19-/m0/s1
InChIKeyQCVHRUOEBWZUED-IBGZPJMESA-N
XLogP4.67
TPSA145.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.43
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[amino-(2,6-dichlorophenyl)methylidene]amino]-3-[4-(1-methyl-6-nitro-4-oxo-2-sulfanylidenequinazolin-3-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[amino-(2,6-dichlorophenyl)methylidene]amino]-3-[4-(1-methyl-6-nitro-4-oxo-2-sulfanylidenequinazolin-3-yl)phenyl]propanoic acid (CID 163892602) is (2S)-2-[[amino-(2,6-dichlorophenyl)methylidene]amino]-3-[4-(1-methyl-6-nitro-4-oxo-2-sulfanylidenequinazolin-3-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[amino-(2,6-dichlorophenyl)methylidene]amino]-3-[4-(1-methyl-6-nitro-4-oxo-2-sulfanylidenequinazolin-3-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[amino-(2,6-dichlorophenyl)methylidene]amino]-3-[4-(1-methyl-6-nitro-4-oxo-2-sulfanylidenequinazolin-3-yl)phenyl]propanoic acid is Cn1c(=S)n(-c2ccc(C[C@H](/N=C(\N)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of (2S)-2-[[amino-(2,6-dichlorophenyl)methylidene]amino]-3-[4-(1-methyl-6-nitro-4-oxo-2-sulfanylidenequinazolin-3-yl)phenyl]propanoic acid?
The InChIKey is QCVHRUOEBWZUED-IBGZPJMESA-N. The full InChI is InChI=1S/C25H19Cl2N5O5S/c1-30-20-10-9-15(32(36)37)12-16(20)23(33)31(25(30)38)14-7-5-13(6-8-14)11-19(24(34)35)29-22(28)21-17(26)3-2-4-18(21)27/h2-10,12,19H,11H2,1H3,(H2,28,29)(H,34,35)/t19-/m0/s1.
What are the key properties of (2S)-2-[[amino-(2,6-dichlorophenyl)methylidene]amino]-3-[4-(1-methyl-6-nitro-4-oxo-2-sulfanylidenequinazolin-3-yl)phenyl]propanoic acid?
(2S)-2-[[amino-(2,6-dichlorophenyl)methylidene]amino]-3-[4-(1-methyl-6-nitro-4-oxo-2-sulfanylidenequinazolin-3-yl)phenyl]propanoic acid has a molecular weight of 572.43 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[amino-(2,6-dichlorophenyl)methylidene]amino]-3-[4-(1-methyl-6-nitro-4-oxo-2-sulfanylidenequinazolin-3-yl)phenyl]propanoic acid is sourced from PubChem (CID 163892602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).