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

C19H17BrN4O3S — CID 1193597

IUPACN-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
SMILESO=C(Cn1cnc2sc3c(c2c1=O)CCCC3)NN=Cc1cc(Br)ccc1O
InChIInChI=1S/C19H17BrN4O3S/c20-12-5-6-14(25)11(7-12)8-22-23-16(26)9-24-10-21-18-17(19(24)27)13-3-1-2-4-15(13)28-18/h5-8,10,25H,1-4,9H2,(H,23,26)
InChIKeyWBEITAIZMJWICW-UHFFFAOYSA-N
MW461.34 g/mol
LogP2.96
Rot. Bonds4

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

N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 1193597) has the molecular formula C19H17BrN4O3S and a molecular weight of 461.34 g/mol. Its IUPAC name is N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID1193597
Molecular FormulaC19H17BrN4O3S
Molecular Weight461.34 g/mol
Exact Mass460.02
IUPAC NameN-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
SMILESO=C(Cn1cnc2sc3c(c2c1=O)CCCC3)NN=Cc1cc(Br)ccc1O
InChIInChI=1S/C19H17BrN4O3S/c20-12-5-6-14(25)11(7-12)8-22-23-16(26)9-24-10-21-18-17(19(24)27)13-3-1-2-4-15(13)28-18/h5-8,10,25H,1-4,9H2,(H,23,26)
InChIKeyWBEITAIZMJWICW-UHFFFAOYSA-N
XLogP2.96
TPSA96.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.34
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 6864162
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(pyridin-4-ylmethylideneamino)acetamide
CID 4766675
N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 1193604
N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 5451883
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 135676594
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135628088
N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 4150480
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 1193608
N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 6864165
N-[1-(4-bromophenyl)ethyl]-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide
CID 112772932
N-(4-bromo-2-chlorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 24529370
(2R)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
CID 135769294

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide (CID 1193597) is N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide is O=C(Cn1cnc2sc3c(c2c1=O)CCCC3)NN=Cc1cc(Br)ccc1O.
What is the InChIKey of N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is WBEITAIZMJWICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O3S/c20-12-5-6-14(25)11(7-12)8-22-23-16(26)9-24-10-21-18-17(19(24)27)13-3-1-2-4-15(13)28-18/h5-8,10,25H,1-4,9H2,(H,23,26).
What are the key properties of N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 461.34 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 1193597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).