2-[4-[[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]methyl]triazol-1-yl]acetic acid

C16H19N5O5S — CID 120698240

IUPAC2-[4-[[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]methyl]triazol-1-yl]acetic acid
SMILESCc1cc(N2CCCS2(=O)=O)ccc1C(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C16H19N5O5S/c1-11-7-13(21-5-2-6-27(21,25)26)3-4-14(11)16(24)17-8-12-9-20(19-18-12)10-15(22)23/h3-4,7,9H,2,5-6,8,10H2,1H3,(H,17,24)(H,22,23)
InChIKeyMHPXCPHFTLTNRI-UHFFFAOYSA-N
MW393.43 g/mol
LogP0.14
Rot. Bonds6

About 2-[4-[[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]methyl]triazol-1-yl]acetic acid

2-[4-[[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]methyl]triazol-1-yl]acetic acid (PubChem CID 120698240) has the molecular formula C16H19N5O5S and a molecular weight of 393.43 g/mol. Its IUPAC name is 2-[4-[[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]methyl]triazol-1-yl]acetic acid
PubChem CID120698240
Molecular FormulaC16H19N5O5S
Molecular Weight393.43 g/mol
Exact Mass393.11
IUPAC Name2-[4-[[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]methyl]triazol-1-yl]acetic acid
SMILESCc1cc(N2CCCS2(=O)=O)ccc1C(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C16H19N5O5S/c1-11-7-13(21-5-2-6-27(21,25)26)3-4-14(11)16(24)17-8-12-9-20(19-18-12)10-15(22)23/h3-4,7,9H,2,5-6,8,10H2,1H3,(H,17,24)(H,22,23)
InChIKeyMHPXCPHFTLTNRI-UHFFFAOYSA-N
XLogP0.14
TPSA134.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]methyl]triazol-1-yl]acetic acid with MolForge

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Related Compounds

(2R)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]-4-methylpentanoic acid
CID 119363037
(2S)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]propanoic acid
CID 119942706
2-[4-[[(2-methyl-5-methylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120697871
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methyl-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119448189
(2R)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]-3-methylbutanoic acid
CID 119368089
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-2-methylbenzamide
CID 154743912
2-[4-[[(4-chloro-2-ethylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698820
2-[4-[[(3,4-dichlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457375
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[2-(ethylaminomethyl)phenyl]-2-methylbenzamide
CID 119440347
2-[4-[[(5-fluoro-2-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457453
2-[4-[[(4-cyclobutylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698978
5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoic acid
CID 63653009

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]methyl]triazol-1-yl]acetic acid (CID 120698240) is 2-[4-[[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]methyl]triazol-1-yl]acetic acid is Cc1cc(N2CCCS2(=O)=O)ccc1C(=O)NCc1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is MHPXCPHFTLTNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O5S/c1-11-7-13(21-5-2-6-27(21,25)26)3-4-14(11)16(24)17-8-12-9-20(19-18-12)10-15(22)23/h3-4,7,9H,2,5-6,8,10H2,1H3,(H,17,24)(H,22,23).
What are the key properties of 2-[4-[[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 393.43 g/mol, XLogP of 0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120698240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).