4-[(Z)-[2-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]-6-oxo-5H-pyrimido[4,5-b][1,4]thiazin-7-ylidene]methyl]benzoic acid

C27H26N6O4S — CID 90150672

IUPAC4-[(Z)-[2-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]-6-oxo-5H-pyrimido[4,5-b][1,4]thiazin-7-ylidene]methyl]benzoic acid
SMILESCC(=O)N(c1ccc(N2CCN(C)CC2)cc1)c1ncc2c(n1)S/C(=C\c1ccc(C(=O)O)cc1)C(=O)N2
InChIInChI=1S/C27H26N6O4S/c1-17(34)33(21-9-7-20(8-10-21)32-13-11-31(2)12-14-32)27-28-16-22-25(30-27)38-23(24(35)29-22)15-18-3-5-19(6-4-18)26(36)37/h3-10,15-16H,11-14H2,1-2H3,(H,29,35)(H,36,37)/b23-15-
InChIKeyVSWYXGWCLFOONQ-HAHDFKILSA-N
MW530.61 g/mol
LogP3.70
Rot. Bonds5

About 4-[(Z)-[2-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]-6-oxo-5H-pyrimido[4,5-b][1,4]thiazin-7-ylidene]methyl]benzoic acid

4-[(Z)-[2-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]-6-oxo-5H-pyrimido[4,5-b][1,4]thiazin-7-ylidene]methyl]benzoic acid (PubChem CID 90150672) has the molecular formula C27H26N6O4S and a molecular weight of 530.61 g/mol. Its IUPAC name is 4-[(Z)-[2-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]-6-oxo-5H-pyrimido[4,5-b][1,4]thiazin-7-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[2-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]-6-oxo-5H-pyrimido[4,5-b][1,4]thiazin-7-ylidene]methyl]benzoic acid
PubChem CID90150672
Molecular FormulaC27H26N6O4S
Molecular Weight530.61 g/mol
Exact Mass530.17
IUPAC Name4-[(Z)-[2-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]-6-oxo-5H-pyrimido[4,5-b][1,4]thiazin-7-ylidene]methyl]benzoic acid
SMILESCC(=O)N(c1ccc(N2CCN(C)CC2)cc1)c1ncc2c(n1)S/C(=C\c1ccc(C(=O)O)cc1)C(=O)N2
InChIInChI=1S/C27H26N6O4S/c1-17(34)33(21-9-7-20(8-10-21)32-13-11-31(2)12-14-32)27-28-16-22-25(30-27)38-23(24(35)29-22)15-18-3-5-19(6-4-18)26(36)37/h3-10,15-16H,11-14H2,1-2H3,(H,29,35)(H,36,37)/b23-15-
InChIKeyVSWYXGWCLFOONQ-HAHDFKILSA-N
XLogP3.70
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[2-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]-6-oxo-5H-pyrimido[4,5-b][1,4]thiazin-7-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(Z)-[2-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]-6-oxo-5H-pyrimido[4,5-b][1,4]thiazin-7-ylidene]methyl]benzoic acid (CID 90150672) is 4-[(Z)-[2-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]-6-oxo-5H-pyrimido[4,5-b][1,4]thiazin-7-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[2-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]-6-oxo-5H-pyrimido[4,5-b][1,4]thiazin-7-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[2-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]-6-oxo-5H-pyrimido[4,5-b][1,4]thiazin-7-ylidene]methyl]benzoic acid is CC(=O)N(c1ccc(N2CCN(C)CC2)cc1)c1ncc2c(n1)S/C(=C\c1ccc(C(=O)O)cc1)C(=O)N2.
What is the InChIKey of 4-[(Z)-[2-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]-6-oxo-5H-pyrimido[4,5-b][1,4]thiazin-7-ylidene]methyl]benzoic acid?
The InChIKey is VSWYXGWCLFOONQ-HAHDFKILSA-N. The full InChI is InChI=1S/C27H26N6O4S/c1-17(34)33(21-9-7-20(8-10-21)32-13-11-31(2)12-14-32)27-28-16-22-25(30-27)38-23(24(35)29-22)15-18-3-5-19(6-4-18)26(36)37/h3-10,15-16H,11-14H2,1-2H3,(H,29,35)(H,36,37)/b23-15-.
What are the key properties of 4-[(Z)-[2-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]-6-oxo-5H-pyrimido[4,5-b][1,4]thiazin-7-ylidene]methyl]benzoic acid?
4-[(Z)-[2-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]-6-oxo-5H-pyrimido[4,5-b][1,4]thiazin-7-ylidene]methyl]benzoic acid has a molecular weight of 530.61 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[2-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]-6-oxo-5H-pyrimido[4,5-b][1,4]thiazin-7-ylidene]methyl]benzoic acid is sourced from PubChem (CID 90150672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).