N-[(E)-(4-bromophenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

C25H21BrN4O2S2 — CID 6869396

IUPACN-[(E)-(4-bromophenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)N/N=C/c1ccc(Br)cc1
InChIInChI=1S/C25H21BrN4O2S2/c26-17-12-10-16(11-13-17)14-27-29-21(31)15-33-25-28-23-22(19-8-4-5-9-20(19)34-23)24(32)30(25)18-6-2-1-3-7-18/h1-3,6-7,10-14H,4-5,8-9,15H2,(H,29,31)/b27-14+
InChIKeyMKAIQOWGDWTYKA-MZJWZYIUSA-N
MW553.51 g/mol
LogP5.33
Rot. Bonds6

About N-[(E)-(4-bromophenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

N-[(E)-(4-bromophenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 6869396) has the molecular formula C25H21BrN4O2S2 and a molecular weight of 553.51 g/mol. Its IUPAC name is N-[(E)-(4-bromophenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-(4-bromophenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID6869396
Molecular FormulaC25H21BrN4O2S2
Molecular Weight553.51 g/mol
Exact Mass552.03
IUPAC NameN-[(E)-(4-bromophenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)N/N=C/c1ccc(Br)cc1
InChIInChI=1S/C25H21BrN4O2S2/c26-17-12-10-16(11-13-17)14-27-29-21(31)15-33-25-28-23-22(19-8-4-5-9-20(19)34-23)24(32)30(25)18-6-2-1-3-7-18/h1-3,6-7,10-14H,4-5,8-9,15H2,(H,29,31)/b27-14+
InChIKeyMKAIQOWGDWTYKA-MZJWZYIUSA-N
XLogP5.33
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.51
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 6869396) is N-[(E)-(4-bromophenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(E)-(4-bromophenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(E)-(4-bromophenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)N/N=C/c1ccc(Br)cc1.
What is the InChIKey of N-[(E)-(4-bromophenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is MKAIQOWGDWTYKA-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H21BrN4O2S2/c26-17-12-10-16(11-13-17)14-27-29-21(31)15-33-25-28-23-22(19-8-4-5-9-20(19)34-23)24(32)30(25)18-6-2-1-3-7-18/h1-3,6-7,10-14H,4-5,8-9,15H2,(H,29,31)/b27-14+.
What are the key properties of N-[(E)-(4-bromophenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-[(E)-(4-bromophenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 553.51 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-bromophenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 6869396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).