1-[(4-azido-2-hydroxybenzoyl)amino]-1-(2,5-dioxopyrrolidin-1-yl)-2-propanethioyloxyethanesulfonic acid;propanethioic S-acid

C19H23N5O9S3 — CID 174236114

IUPAC1-[(4-azido-2-hydroxybenzoyl)amino]-1-(2,5-dioxopyrrolidin-1-yl)-2-propanethioyloxyethanesulfonic acid;propanethioic S-acid
SMILESCCC(=O)S.CCC(=S)OCC(NC(=O)c1ccc(N=[N+]=[N-])cc1O)(N1C(=O)CCC1=O)S(=O)(=O)O
InChIInChI=1S/C16H17N5O8S2.C3H6OS/c1-2-14(30)29-8-16(31(26,27)28,21-12(23)5-6-13(21)24)18-15(25)10-4-3-9(19-20-17)7-11(10)22;1-2-3(4)5/h3-4,7,22H,2,5-6,8H2,1H3,(H,18,25)(H,26,27,28);2H2,1H3,(H,4,5)
InChIKeyKAEWXJCZVJNGDS-UHFFFAOYSA-N
MW561.62 g/mol
LogP2.36
Rot. Bonds9

About 1-[(4-azido-2-hydroxybenzoyl)amino]-1-(2,5-dioxopyrrolidin-1-yl)-2-propanethioyloxyethanesulfonic acid;propanethioic S-acid

1-[(4-azido-2-hydroxybenzoyl)amino]-1-(2,5-dioxopyrrolidin-1-yl)-2-propanethioyloxyethanesulfonic acid;propanethioic S-acid (PubChem CID 174236114) has the molecular formula C19H23N5O9S3 and a molecular weight of 561.62 g/mol. Its IUPAC name is 1-[(4-azido-2-hydroxybenzoyl)amino]-1-(2,5-dioxopyrrolidin-1-yl)-2-propanethioyloxyethanesulfonic acid;propanethioic S-acid.

Molecular Properties

Compound Name1-[(4-azido-2-hydroxybenzoyl)amino]-1-(2,5-dioxopyrrolidin-1-yl)-2-propanethioyloxyethanesulfonic acid;propanethioic S-acid
PubChem CID174236114
Molecular FormulaC19H23N5O9S3
Molecular Weight561.62 g/mol
Exact Mass561.07
IUPAC Name1-[(4-azido-2-hydroxybenzoyl)amino]-1-(2,5-dioxopyrrolidin-1-yl)-2-propanethioyloxyethanesulfonic acid;propanethioic S-acid
SMILESCCC(=O)S.CCC(=S)OCC(NC(=O)c1ccc(N=[N+]=[N-])cc1O)(N1C(=O)CCC1=O)S(=O)(=O)O
InChIInChI=1S/C16H17N5O8S2.C3H6OS/c1-2-14(30)29-8-16(31(26,27)28,21-12(23)5-6-13(21)24)18-15(25)10-4-3-9(19-20-17)7-11(10)22;1-2-3(4)5/h3-4,7,22H,2,5-6,8H2,1H3,(H,18,25)(H,26,27,28);2H2,1H3,(H,4,5)
InChIKeyKAEWXJCZVJNGDS-UHFFFAOYSA-N
XLogP2.36
TPSA216.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.62
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 3-[2-[(4-azido-2-hydroxybenzoyl)amino]ethyldisulfanyl]propanoate
CID 10365912
2-[(4-azido-2-hydroxybenzoyl)amino]hexanoic acid
CID 18767606
2-(4-azido-2-nitroanilino)-2-(2,5-dioxopyrrolidin-1-yl)butanoic acid
CID 22630715
(2S,3R)-2-[(4-azido-2-hydroxybenzoyl)amino]-3-hydroxybutanoic acid
CID 90332849
4-azido-N-ethyl-2-methoxybenzamide
CID 140535521
tert-butyl (2S,4R)-2-[[(3R)-1-(2-amino-2-oxoethyl)-2-oxopyrrolidin-3-yl]carbamoyl]-4-[(4-azido-2-hydroxybenzoyl)amino]pyrrolidine-1-carboxylate
CID 11706419
4-azido-N-ethyl-2-fluorobenzamide
CID 140535519
ethyl 8-azido-4-oxoquinolizine-3-carboxylate
CID 20634157
4-azido-2-hydroxy-N-[8-(methyldisulfanyl)-6-oxooctyl]benzamide;3-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylpropanamide
CID 158036367
5-azido-2-methylphenol
CID 90382117
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-2-hydroxy-5-methylbenzamide
CID 61119206
4-azido-N-[3-[[2-[(E)-2-(3-chlorophenyl)ethenyl]-6-methyl-3-pyridinyl]oxy]propyl]-2-hydroxybenzamide
CID 18763161

Frequently Asked Questions

What is the IUPAC name of 1-[(4-azido-2-hydroxybenzoyl)amino]-1-(2,5-dioxopyrrolidin-1-yl)-2-propanethioyloxyethanesulfonic acid;propanethioic S-acid?
The IUPAC name of 1-[(4-azido-2-hydroxybenzoyl)amino]-1-(2,5-dioxopyrrolidin-1-yl)-2-propanethioyloxyethanesulfonic acid;propanethioic S-acid (CID 174236114) is 1-[(4-azido-2-hydroxybenzoyl)amino]-1-(2,5-dioxopyrrolidin-1-yl)-2-propanethioyloxyethanesulfonic acid;propanethioic S-acid.
What is the SMILES notation for 1-[(4-azido-2-hydroxybenzoyl)amino]-1-(2,5-dioxopyrrolidin-1-yl)-2-propanethioyloxyethanesulfonic acid;propanethioic S-acid?
The canonical SMILES for 1-[(4-azido-2-hydroxybenzoyl)amino]-1-(2,5-dioxopyrrolidin-1-yl)-2-propanethioyloxyethanesulfonic acid;propanethioic S-acid is CCC(=O)S.CCC(=S)OCC(NC(=O)c1ccc(N=[N+]=[N-])cc1O)(N1C(=O)CCC1=O)S(=O)(=O)O.
What is the InChIKey of 1-[(4-azido-2-hydroxybenzoyl)amino]-1-(2,5-dioxopyrrolidin-1-yl)-2-propanethioyloxyethanesulfonic acid;propanethioic S-acid?
The InChIKey is KAEWXJCZVJNGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O8S2.C3H6OS/c1-2-14(30)29-8-16(31(26,27)28,21-12(23)5-6-13(21)24)18-15(25)10-4-3-9(19-20-17)7-11(10)22;1-2-3(4)5/h3-4,7,22H,2,5-6,8H2,1H3,(H,18,25)(H,26,27,28);2H2,1H3,(H,4,5).
What are the key properties of 1-[(4-azido-2-hydroxybenzoyl)amino]-1-(2,5-dioxopyrrolidin-1-yl)-2-propanethioyloxyethanesulfonic acid;propanethioic S-acid?
1-[(4-azido-2-hydroxybenzoyl)amino]-1-(2,5-dioxopyrrolidin-1-yl)-2-propanethioyloxyethanesulfonic acid;propanethioic S-acid has a molecular weight of 561.62 g/mol, XLogP of 2.36, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-azido-2-hydroxybenzoyl)amino]-1-(2,5-dioxopyrrolidin-1-yl)-2-propanethioyloxyethanesulfonic acid;propanethioic S-acid is sourced from PubChem (CID 174236114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).