N-[(E)-(3-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide

C28H21BrN4O3S — CID 137060036

About N-[(E)-(3-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide

N-[(E)-(3-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide (PubChem CID 137060036) has the molecular formula C28H21BrN4O3S and a molecular weight of 573.47 g/mol. Its IUPAC name is N-[(E)-(3-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide.

Molecular Properties

• Compound Name: N-[(E)-(3-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide
• PubChem CID: 137060036
• Molecular Formula: C28H21BrN4O3S
• Molecular Weight: 573.47 g/mol
• Exact Mass: 572.05
• IUPAC Name: N-[(E)-(3-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide
• SMILES: O=C(N/N=C/c1c(O)c(Br)cc2ccccc12)c1cccc(-n2cnc3sc4c(c3c2=O)CCCC4)c1
• InChI: InChI=1S/C28H21BrN4O3S/c29-22-13-16-6-1-2-9-19(16)21(25(22)34)14-31-32-26(35)17-7-5-8-18(12-17)33-15-30-27-24(28(33)36)20-10-3-4-11-23(20)37-27/h1-2,5-9,12-15,34H,3-4,10-11H2,(H,32,35)/b31-14+
• InChIKey: DZLYSUSRAQBRQJ-XAZZYMPDSA-N
• XLogP: 5.71
• TPSA: 96.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.47
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide?

The IUPAC name of N-[(E)-(3-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide (CID 137060036) is N-[(E)-(3-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide.

What is the SMILES notation for N-[(E)-(3-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide?

The canonical SMILES for N-[(E)-(3-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide is O=C(N/N=C/c1c(O)c(Br)cc2ccccc12)c1cccc(-n2cnc3sc4c(c3c2=O)CCCC4)c1.

What is the InChIKey of N-[(E)-(3-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide?

The InChIKey is DZLYSUSRAQBRQJ-XAZZYMPDSA-N. The full InChI is InChI=1S/C28H21BrN4O3S/c29-22-13-16-6-1-2-9-19(16)21(25(22)34)14-31-32-26(35)17-7-5-8-18(12-17)33-15-30-27-24(28(33)36)20-10-3-4-11-23(20)37-27/h1-2,5-9,12-15,34H,3-4,10-11H2,(H,32,35)/b31-14+.

What are the key properties of N-[(E)-(3-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide?

N-[(E)-(3-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide has a molecular weight of 573.47 g/mol, XLogP of 5.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(3-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide is sourced from PubChem (CID 137060036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).