(3R)-N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1,1-dioxothiolane-3-carboxamide

C14H14BrN3O3S — CID 135817790

IUPAC(3R)-N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(N/N=C/c1c[nH]c2ccc(Br)cc12)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H14BrN3O3S/c15-11-1-2-13-12(5-11)10(6-16-13)7-17-18-14(19)9-3-4-22(20,21)8-9/h1-2,5-7,9,16H,3-4,8H2,(H,18,19)/b17-7+/t9-/m0/s1
InChIKeyPVOLPXITORSSEX-AYNSVGMASA-N
MW384.26 g/mol
LogP1.82
Rot. Bonds3

About (3R)-N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1,1-dioxothiolane-3-carboxamide

(3R)-N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1,1-dioxothiolane-3-carboxamide (PubChem CID 135817790) has the molecular formula C14H14BrN3O3S and a molecular weight of 384.26 g/mol. Its IUPAC name is (3R)-N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1,1-dioxothiolane-3-carboxamide
PubChem CID135817790
Molecular FormulaC14H14BrN3O3S
Molecular Weight384.26 g/mol
Exact Mass382.99
IUPAC Name(3R)-N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(N/N=C/c1c[nH]c2ccc(Br)cc12)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H14BrN3O3S/c15-11-1-2-13-12(5-11)10(6-16-13)7-17-18-14(19)9-3-4-22(20,21)8-9/h1-2,5-7,9,16H,3-4,8H2,(H,18,19)/b17-7+/t9-/m0/s1
InChIKeyPVOLPXITORSSEX-AYNSVGMASA-N
XLogP1.82
TPSA91.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.26
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-N'-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]pentanediamide
CID 135509604
N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-chlorobenzamide
CID 136773544
N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]pyridine-3-carboxamide
CID 135755129
N-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 5074421
(3R)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1,1-dioxothiolane-3-carboxamide
CID 135817764
N-(1H-indol-3-ylmethylideneamino)cyclobutanecarboxamide
CID 154480630
5,7-dibromo-N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 135563380
N-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 4152229
(3R)-N-[(E)-1-(5-bromo-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide
CID 135817840
N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 135489043
N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetamide
CID 135812048
(3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,1-dioxothiolane-3-carboxamide
CID 135817775

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of (3R)-N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1,1-dioxothiolane-3-carboxamide (CID 135817790) is (3R)-N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for (3R)-N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for (3R)-N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1,1-dioxothiolane-3-carboxamide is O=C(N/N=C/c1c[nH]c2ccc(Br)cc12)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3R)-N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is PVOLPXITORSSEX-AYNSVGMASA-N. The full InChI is InChI=1S/C14H14BrN3O3S/c15-11-1-2-13-12(5-11)10(6-16-13)7-17-18-14(19)9-3-4-22(20,21)8-9/h1-2,5-7,9,16H,3-4,8H2,(H,18,19)/b17-7+/t9-/m0/s1.
What are the key properties of (3R)-N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1,1-dioxothiolane-3-carboxamide?
(3R)-N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 384.26 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 135817790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).