2-[5-[(E)-(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid

C14H9BrN2O3S2 — CID 135491009

IUPAC2-[5-[(E)-(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
SMILESO=C(O)Cn1c(O)c(/C=C2/C=Nc3ccc(Br)cc32)sc1=S
InChIInChI=1S/C14H9BrN2O3S2/c15-8-1-2-10-9(4-8)7(5-16-10)3-11-13(20)17(6-12(18)19)14(21)22-11/h1-5,20H,6H2,(H,18,19)/b7-3-
InChIKeyKKVOFZSTGBIRHU-CLTKARDFSA-N
MW397.28 g/mol
LogP4.09
Rot. Bonds3

About 2-[5-[(E)-(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid

2-[5-[(E)-(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid (PubChem CID 135491009) has the molecular formula C14H9BrN2O3S2 and a molecular weight of 397.28 g/mol. Its IUPAC name is 2-[5-[(E)-(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(E)-(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
PubChem CID135491009
Molecular FormulaC14H9BrN2O3S2
Molecular Weight397.28 g/mol
Exact Mass395.92
IUPAC Name2-[5-[(E)-(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
SMILESO=C(O)Cn1c(O)c(/C=C2/C=Nc3ccc(Br)cc32)sc1=S
InChIInChI=1S/C14H9BrN2O3S2/c15-8-1-2-10-9(4-8)7(5-16-10)3-11-13(20)17(6-12(18)19)14(21)22-11/h1-5,20H,6H2,(H,18,19)/b7-3-
InChIKeyKKVOFZSTGBIRHU-CLTKARDFSA-N
XLogP4.09
TPSA74.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The IUPAC name of 2-[5-[(E)-(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid (CID 135491009) is 2-[5-[(E)-(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[(E)-(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The canonical SMILES for 2-[5-[(E)-(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid is O=C(O)Cn1c(O)c(/C=C2/C=Nc3ccc(Br)cc32)sc1=S.
What is the InChIKey of 2-[5-[(E)-(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The InChIKey is KKVOFZSTGBIRHU-CLTKARDFSA-N. The full InChI is InChI=1S/C14H9BrN2O3S2/c15-8-1-2-10-9(4-8)7(5-16-10)3-11-13(20)17(6-12(18)19)14(21)22-11/h1-5,20H,6H2,(H,18,19)/b7-3-.
What are the key properties of 2-[5-[(E)-(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
2-[5-[(E)-(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid has a molecular weight of 397.28 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(E)-(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid is sourced from PubChem (CID 135491009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).