(2S)-2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-(3H-inden-1-yl)propanoic acid

C23H19BrN2O3S — CID 160804965

IUPAC(2S)-2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-(3H-inden-1-yl)propanoic acid
SMILESO=C(Cc1csc(-c2cccc(Br)c2)n1)N[C@@H](CC1=CCc2ccccc21)C(=O)O
InChIInChI=1S/C23H19BrN2O3S/c24-17-6-3-5-16(10-17)22-25-18(13-30-22)12-21(27)26-20(23(28)29)11-15-9-8-14-4-1-2-7-19(14)15/h1-7,9-10,13,20H,8,11-12H2,(H,26,27)(H,28,29)/t20-/m0/s1
InChIKeySDOKHSJHSFBGBP-FQEVSTJZSA-N
MW483.39 g/mol
LogP4.71
Rot. Bonds7

About (2S)-2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-(3H-inden-1-yl)propanoic acid

(2S)-2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-(3H-inden-1-yl)propanoic acid (PubChem CID 160804965) has the molecular formula C23H19BrN2O3S and a molecular weight of 483.39 g/mol. Its IUPAC name is (2S)-2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-(3H-inden-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-(3H-inden-1-yl)propanoic acid
PubChem CID160804965
Molecular FormulaC23H19BrN2O3S
Molecular Weight483.39 g/mol
Exact Mass482.03
IUPAC Name(2S)-2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-(3H-inden-1-yl)propanoic acid
SMILESO=C(Cc1csc(-c2cccc(Br)c2)n1)N[C@@H](CC1=CCc2ccccc21)C(=O)O
InChIInChI=1S/C23H19BrN2O3S/c24-17-6-3-5-16(10-17)22-25-18(13-30-22)12-21(27)26-20(23(28)29)11-15-9-8-14-4-1-2-7-19(14)15/h1-7,9-10,13,20H,8,11-12H2,(H,26,27)(H,28,29)/t20-/m0/s1
InChIKeySDOKHSJHSFBGBP-FQEVSTJZSA-N
XLogP4.71
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.39
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
CID 45492023
2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
CID 45369812
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-(2-phenoxyethyl)acetamide
CID 29426799
(2R)-2-benzyl-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid;sulfane
CID 161101921
2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanamide
CID 78795361
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-(2-methylphenyl)acetamide
CID 30267673
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-[2-(ethylamino)-2-oxoethyl]acetamide
CID 9489302
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-(2-thiophen-2-ylphenyl)acetamide
CID 24568091
4-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
CID 29135792
3-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylamino]-N-propan-2-ylpropanamide
CID 119111004
N-[1-(3-acetamidophenyl)ethyl]-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide
CID 55581854
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-pyridin-4-ylacetamide
CID 27700220

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-(3H-inden-1-yl)propanoic acid?
The IUPAC name of (2S)-2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-(3H-inden-1-yl)propanoic acid (CID 160804965) is (2S)-2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-(3H-inden-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-(3H-inden-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-(3H-inden-1-yl)propanoic acid is O=C(Cc1csc(-c2cccc(Br)c2)n1)N[C@@H](CC1=CCc2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-(3H-inden-1-yl)propanoic acid?
The InChIKey is SDOKHSJHSFBGBP-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H19BrN2O3S/c24-17-6-3-5-16(10-17)22-25-18(13-30-22)12-21(27)26-20(23(28)29)11-15-9-8-14-4-1-2-7-19(14)15/h1-7,9-10,13,20H,8,11-12H2,(H,26,27)(H,28,29)/t20-/m0/s1.
What are the key properties of (2S)-2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-(3H-inden-1-yl)propanoic acid?
(2S)-2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-(3H-inden-1-yl)propanoic acid has a molecular weight of 483.39 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-(3H-inden-1-yl)propanoic acid is sourced from PubChem (CID 160804965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).