2-methylpropyl 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetate

C18H17BrN2O4S — CID 137117277

IUPAC2-methylpropyl 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetate
SMILESCC(C)COC(=O)Cn1c(O)c(C=C2C=Nc3ccc(Br)cc32)sc1=O
InChIInChI=1S/C18H17BrN2O4S/c1-10(2)9-25-16(22)8-21-17(23)15(26-18(21)24)5-11-7-20-14-4-3-12(19)6-13(11)14/h3-7,10,23H,8-9H2,1-2H3
InChIKeyPVMMRBMJSYEPRD-UHFFFAOYSA-N
MW437.32 g/mol
LogP3.83
Rot. Bonds5

About 2-methylpropyl 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetate

2-methylpropyl 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetate (PubChem CID 137117277) has the molecular formula C18H17BrN2O4S and a molecular weight of 437.32 g/mol. Its IUPAC name is 2-methylpropyl 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetate
PubChem CID137117277
Molecular FormulaC18H17BrN2O4S
Molecular Weight437.32 g/mol
Exact Mass436.01
IUPAC Name2-methylpropyl 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetate
SMILESCC(C)COC(=O)Cn1c(O)c(C=C2C=Nc3ccc(Br)cc32)sc1=O
InChIInChI=1S/C18H17BrN2O4S/c1-10(2)9-25-16(22)8-21-17(23)15(26-18(21)24)5-11-7-20-14-4-3-12(19)6-13(11)14/h3-7,10,23H,8-9H2,1-2H3
InChIKeyPVMMRBMJSYEPRD-UHFFFAOYSA-N
XLogP3.83
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.32
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-methylpropyl 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-oxo-1,3-thiazol-3-yl]acetate
CID 135440828
5-[(Z)-(5-bromoindol-3-ylidene)methyl]-3-[(2R)-butan-2-yl]-4-hydroxy-1,3-thiazol-2-one
CID 135572103
5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-one
CID 137168006
5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-(3-phenylpropyl)-1,3-thiazol-2-one
CID 137126952
5-[(5-bromoindol-3-ylidene)methyl]-3-[(2,4-dichlorophenyl)methyl]-4-hydroxy-1,3-thiazol-2-one
CID 137083607
5-[(5-bromoindol-3-ylidene)methyl]-3-(2,5-dimethylpyrrol-1-yl)-4-hydroxy-1,3-thiazole-2-thione
CID 137126657
ethyl 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetate
CID 135420784
[(2R)-butan-2-yl] 2-[5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetate
CID 137021971
4-hydroxy-5-(indol-3-ylidenemethyl)-3-propyl-1,3-thiazol-2-one
CID 137085171
4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazol-2-one
CID 135460586
3-(diethylaminomethyl)-4-hydroxy-5-(indol-3-ylidenemethyl)-1,3-thiazol-2-one
CID 135912325
6-[[2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-oxo-1,3-thiazol-3-yl]acetyl]amino]hexanoic acid
CID 137262310

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetate?
The IUPAC name of 2-methylpropyl 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetate (CID 137117277) is 2-methylpropyl 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetate.
What is the SMILES notation for 2-methylpropyl 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetate?
The canonical SMILES for 2-methylpropyl 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetate is CC(C)COC(=O)Cn1c(O)c(C=C2C=Nc3ccc(Br)cc32)sc1=O.
What is the InChIKey of 2-methylpropyl 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetate?
The InChIKey is PVMMRBMJSYEPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O4S/c1-10(2)9-25-16(22)8-21-17(23)15(26-18(21)24)5-11-7-20-14-4-3-12(19)6-13(11)14/h3-7,10,23H,8-9H2,1-2H3.
What are the key properties of 2-methylpropyl 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetate?
2-methylpropyl 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetate has a molecular weight of 437.32 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetate is sourced from PubChem (CID 137117277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).