(Z)-but-2-enedioic acid;4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol;hydrate

C19H23NO7S — CID 15945790

IUPAC(Z)-but-2-enedioic acid;4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol;hydrate
SMILESCN(C)Cc1ccccc1Sc1ccc(O)cc1O.O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H17NO2S.C4H4O4.H2O/c1-16(2)10-11-5-3-4-6-14(11)19-15-8-7-12(17)9-13(15)18;5-3(6)1-2-4(7)8;/h3-9,17-18H,10H2,1-2H3;1-2H,(H,5,6)(H,7,8);1H2/b;2-1-;
InChIKeyNEEQSLSCABRKGC-FJOGWHKWSA-N
MW409.46 g/mol
LogP2.20
Rot. Bonds6

About (Z)-but-2-enedioic acid;4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol;hydrate

(Z)-but-2-enedioic acid;4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol;hydrate (PubChem CID 15945790) has the molecular formula C19H23NO7S and a molecular weight of 409.46 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol;hydrate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol;hydrate
PubChem CID15945790
Molecular FormulaC19H23NO7S
Molecular Weight409.46 g/mol
Exact Mass409.12
IUPAC Name(Z)-but-2-enedioic acid;4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol;hydrate
SMILESCN(C)Cc1ccccc1Sc1ccc(O)cc1O.O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H17NO2S.C4H4O4.H2O/c1-16(2)10-11-5-3-4-6-14(11)19-15-8-7-12(17)9-13(15)18;5-3(6)1-2-4(7)8;/h3-9,17-18H,10H2,1-2H3;1-2H,(H,5,6)(H,7,8);1H2/b;2-1-;
InChIKeyNEEQSLSCABRKGC-FJOGWHKWSA-N
XLogP2.20
TPSA149.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol;hydrate?
The IUPAC name of (Z)-but-2-enedioic acid;4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol;hydrate (CID 15945790) is (Z)-but-2-enedioic acid;4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol;hydrate.
What is the SMILES notation for (Z)-but-2-enedioic acid;4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol;hydrate?
The canonical SMILES for (Z)-but-2-enedioic acid;4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol;hydrate is CN(C)Cc1ccccc1Sc1ccc(O)cc1O.O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol;hydrate?
The InChIKey is NEEQSLSCABRKGC-FJOGWHKWSA-N. The full InChI is InChI=1S/C15H17NO2S.C4H4O4.H2O/c1-16(2)10-11-5-3-4-6-14(11)19-15-8-7-12(17)9-13(15)18;5-3(6)1-2-4(7)8;/h3-9,17-18H,10H2,1-2H3;1-2H,(H,5,6)(H,7,8);1H2/b;2-1-;.
What are the key properties of (Z)-but-2-enedioic acid;4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol;hydrate?
(Z)-but-2-enedioic acid;4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol;hydrate has a molecular weight of 409.46 g/mol, XLogP of 2.20, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol;hydrate is sourced from PubChem (CID 15945790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).