2-[[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxoimidazolidin-1-yl]-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid

C21H17N5O7S2 — CID 87580711

IUPAC2-[[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxoimidazolidin-1-yl]-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(NC(=O)[C@H](Cc2cscn2)N2C(=O)NC(c3ccc4c(c3)OCCO4)C2=O)n1
InChIInChI=1S/C21H17N5O7S2/c27-17(25-20-23-12(8-35-20)19(29)30)13(6-11-7-34-9-22-11)26-18(28)16(24-21(26)31)10-1-2-14-15(5-10)33-4-3-32-14/h1-2,5,7-9,13,16H,3-4,6H2,(H,24,31)(H,29,30)(H,23,25,27)/t13-,16?/m0/s1
InChIKeySGDKANVDAWKBQN-KNVGNIICSA-N
MW515.53 g/mol
LogP1.91
Rot. Bonds7

About 2-[[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxoimidazolidin-1-yl]-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid

2-[[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxoimidazolidin-1-yl]-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 87580711) has the molecular formula C21H17N5O7S2 and a molecular weight of 515.53 g/mol. Its IUPAC name is 2-[[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxoimidazolidin-1-yl]-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxoimidazolidin-1-yl]-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid
PubChem CID87580711
Molecular FormulaC21H17N5O7S2
Molecular Weight515.53 g/mol
Exact Mass515.06
IUPAC Name2-[[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxoimidazolidin-1-yl]-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(NC(=O)[C@H](Cc2cscn2)N2C(=O)NC(c3ccc4c(c3)OCCO4)C2=O)n1
InChIInChI=1S/C21H17N5O7S2/c27-17(25-20-23-12(8-35-20)19(29)30)13(6-11-7-34-9-22-11)26-18(28)16(24-21(26)31)10-1-2-14-15(5-10)33-4-3-32-14/h1-2,5,7-9,13,16H,3-4,6H2,(H,24,31)(H,29,30)(H,23,25,27)/t13-,16?/m0/s1
InChIKeySGDKANVDAWKBQN-KNVGNIICSA-N
XLogP1.91
TPSA160.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.53
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxoimidazolidin-1-yl]-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxoimidazolidin-1-yl]-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid (CID 87580711) is 2-[[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxoimidazolidin-1-yl]-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxoimidazolidin-1-yl]-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxoimidazolidin-1-yl]-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(NC(=O)[C@H](Cc2cscn2)N2C(=O)NC(c3ccc4c(c3)OCCO4)C2=O)n1.
What is the InChIKey of 2-[[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxoimidazolidin-1-yl]-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is SGDKANVDAWKBQN-KNVGNIICSA-N. The full InChI is InChI=1S/C21H17N5O7S2/c27-17(25-20-23-12(8-35-20)19(29)30)13(6-11-7-34-9-22-11)26-18(28)16(24-21(26)31)10-1-2-14-15(5-10)33-4-3-32-14/h1-2,5,7-9,13,16H,3-4,6H2,(H,24,31)(H,29,30)(H,23,25,27)/t13-,16?/m0/s1.
What are the key properties of 2-[[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxoimidazolidin-1-yl]-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid?
2-[[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxoimidazolidin-1-yl]-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 515.53 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxoimidazolidin-1-yl]-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 87580711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).