propyl 5-[[2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]amino]-2-chlorobenzoate

C24H19BrClN3O5S — CID 137126992

IUPACpropyl 5-[[2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]amino]-2-chlorobenzoate
SMILESCCCOC(=O)c1cc(NC(=O)Cn2c(O)c(C=C3C=Nc4ccc(Br)cc43)sc2=O)ccc1Cl
InChIInChI=1S/C24H19BrClN3O5S/c1-2-7-34-23(32)17-10-15(4-5-18(17)26)28-21(30)12-29-22(31)20(35-24(29)33)8-13-11-27-19-6-3-14(25)9-16(13)19/h3-6,8-11,31H,2,7,12H2,1H3,(H,28,30)
InChIKeyGXVKPLMTFYRCLQ-UHFFFAOYSA-N
MW576.86 g/mol
LogP5.49
Rot. Bonds7

About propyl 5-[[2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]amino]-2-chlorobenzoate

propyl 5-[[2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]amino]-2-chlorobenzoate (PubChem CID 137126992) has the molecular formula C24H19BrClN3O5S and a molecular weight of 576.86 g/mol. Its IUPAC name is propyl 5-[[2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]amino]-2-chlorobenzoate.

Molecular Properties

Compound Namepropyl 5-[[2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]amino]-2-chlorobenzoate
PubChem CID137126992
Molecular FormulaC24H19BrClN3O5S
Molecular Weight576.86 g/mol
Exact Mass574.99
IUPAC Namepropyl 5-[[2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]amino]-2-chlorobenzoate
SMILESCCCOC(=O)c1cc(NC(=O)Cn2c(O)c(C=C3C=Nc4ccc(Br)cc43)sc2=O)ccc1Cl
InChIInChI=1S/C24H19BrClN3O5S/c1-2-7-34-23(32)17-10-15(4-5-18(17)26)28-21(30)12-29-22(31)20(35-24(29)33)8-13-11-27-19-6-3-14(25)9-16(13)19/h3-6,8-11,31H,2,7,12H2,1H3,(H,28,30)
InChIKeyGXVKPLMTFYRCLQ-UHFFFAOYSA-N
XLogP5.49
TPSA109.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.86
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 5-[[2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]amino]-2-chlorobenzoate
CID 137119107
N-(3-chloro-4-methylphenyl)-2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-oxo-1,3-thiazol-3-yl]acetamide
CID 4168442
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
butyl 2-chloro-5-[[2-[4-hydroxy-2-oxo-5-(2-oxoindol-3-yl)-1,3-thiazol-3-yl]acetyl]amino]benzoate
CID 137126982
N-(5-chloro-2-methylphenyl)-2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-oxo-1,3-thiazol-3-yl]acetamide
CID 137068640
N-(3,4-dimethylphenyl)-2-[5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetamide
CID 137076700
propyl 5-[[2-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
CID 126161376
5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-(3-phenylpropyl)-1,3-thiazol-2-one
CID 137126952
propyl 2-chloro-5-[[2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126172305
ethyl 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-oxo-1,3-thiazol-3-yl]acetate
CID 135440828
propyl 2-chloro-5-[[2-[(5E)-5-(naphthalen-1-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126175257

Frequently Asked Questions

What is the IUPAC name of propyl 5-[[2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]amino]-2-chlorobenzoate?
The IUPAC name of propyl 5-[[2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]amino]-2-chlorobenzoate (CID 137126992) is propyl 5-[[2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]amino]-2-chlorobenzoate.
What is the SMILES notation for propyl 5-[[2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]amino]-2-chlorobenzoate?
The canonical SMILES for propyl 5-[[2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]amino]-2-chlorobenzoate is CCCOC(=O)c1cc(NC(=O)Cn2c(O)c(C=C3C=Nc4ccc(Br)cc43)sc2=O)ccc1Cl.
What is the InChIKey of propyl 5-[[2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]amino]-2-chlorobenzoate?
The InChIKey is GXVKPLMTFYRCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrClN3O5S/c1-2-7-34-23(32)17-10-15(4-5-18(17)26)28-21(30)12-29-22(31)20(35-24(29)33)8-13-11-27-19-6-3-14(25)9-16(13)19/h3-6,8-11,31H,2,7,12H2,1H3,(H,28,30).
What are the key properties of propyl 5-[[2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]amino]-2-chlorobenzoate?
propyl 5-[[2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]amino]-2-chlorobenzoate has a molecular weight of 576.86 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-[[2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]amino]-2-chlorobenzoate is sourced from PubChem (CID 137126992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).