3-[[(Z)-[amino(pentylsulfanyl)methylidene]hydrazinylidene]methyl]-2-hydroxybenzoic acid;hydrochloride

C14H20ClN3O3S — CID 172932162

IUPAC3-[[(Z)-[amino(pentylsulfanyl)methylidene]hydrazinylidene]methyl]-2-hydroxybenzoic acid;hydrochloride
SMILESCCCCCS/C(N)=N\N=Cc1cccc(C(=O)O)c1O.Cl
InChIInChI=1S/C14H19N3O3S.ClH/c1-2-3-4-8-21-14(15)17-16-9-10-6-5-7-11(12(10)18)13(19)20;/h5-7,9,18H,2-4,8H2,1H3,(H2,15,17)(H,19,20);1H
InChIKeyNFBFQQIQLKTWDZ-UHFFFAOYSA-N
MW345.85 g/mol
LogP3.08
Rot. Bonds7

About 3-[[(Z)-[amino(pentylsulfanyl)methylidene]hydrazinylidene]methyl]-2-hydroxybenzoic acid;hydrochloride

3-[[(Z)-[amino(pentylsulfanyl)methylidene]hydrazinylidene]methyl]-2-hydroxybenzoic acid;hydrochloride (PubChem CID 172932162) has the molecular formula C14H20ClN3O3S and a molecular weight of 345.85 g/mol. Its IUPAC name is 3-[[(Z)-[amino(pentylsulfanyl)methylidene]hydrazinylidene]methyl]-2-hydroxybenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[(Z)-[amino(pentylsulfanyl)methylidene]hydrazinylidene]methyl]-2-hydroxybenzoic acid;hydrochloride
PubChem CID172932162
Molecular FormulaC14H20ClN3O3S
Molecular Weight345.85 g/mol
Exact Mass345.09
IUPAC Name3-[[(Z)-[amino(pentylsulfanyl)methylidene]hydrazinylidene]methyl]-2-hydroxybenzoic acid;hydrochloride
SMILESCCCCCS/C(N)=N\N=Cc1cccc(C(=O)O)c1O.Cl
InChIInChI=1S/C14H19N3O3S.ClH/c1-2-3-4-8-21-14(15)17-16-9-10-6-5-7-11(12(10)18)13(19)20;/h5-7,9,18H,2-4,8H2,1H3,(H2,15,17)(H,19,20);1H
InChIKeyNFBFQQIQLKTWDZ-UHFFFAOYSA-N
XLogP3.08
TPSA108.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

octyl 3-[(E)-[(E)-[amino(octylsulfanyl)methylidene]hydrazinylidene]methyl]-2-hydroxybenzoate
CID 135557867
benzyl N'-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168610989
3-[2-[2-[2-[(3-carboxy-2-hydroxyphenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]-2-hydroxybenzoic acid
CID 136744167
benzyl N'-[(2-butoxyphenyl)methylideneamino]carbamimidothioate
CID 168612618
3-heptyl-2-hydroxybenzoic acid
CID 67845198
3-decanoyl-2-hydroxybenzoic acid
CID 54281458
prop-2-enyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 5022451
benzyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 172938914
3-butyl-2-hydroxybenzoic acid
CID 18681512
benzyl N'-[[2-(butoxymethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611472
decane;phthalic acid
CID 158763790
hexanamide;phthalic acid
CID 159778698

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-[amino(pentylsulfanyl)methylidene]hydrazinylidene]methyl]-2-hydroxybenzoic acid;hydrochloride?
The IUPAC name of 3-[[(Z)-[amino(pentylsulfanyl)methylidene]hydrazinylidene]methyl]-2-hydroxybenzoic acid;hydrochloride (CID 172932162) is 3-[[(Z)-[amino(pentylsulfanyl)methylidene]hydrazinylidene]methyl]-2-hydroxybenzoic acid;hydrochloride.
What is the SMILES notation for 3-[[(Z)-[amino(pentylsulfanyl)methylidene]hydrazinylidene]methyl]-2-hydroxybenzoic acid;hydrochloride?
The canonical SMILES for 3-[[(Z)-[amino(pentylsulfanyl)methylidene]hydrazinylidene]methyl]-2-hydroxybenzoic acid;hydrochloride is CCCCCS/C(N)=N\N=Cc1cccc(C(=O)O)c1O.Cl.
What is the InChIKey of 3-[[(Z)-[amino(pentylsulfanyl)methylidene]hydrazinylidene]methyl]-2-hydroxybenzoic acid;hydrochloride?
The InChIKey is NFBFQQIQLKTWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S.ClH/c1-2-3-4-8-21-14(15)17-16-9-10-6-5-7-11(12(10)18)13(19)20;/h5-7,9,18H,2-4,8H2,1H3,(H2,15,17)(H,19,20);1H.
What are the key properties of 3-[[(Z)-[amino(pentylsulfanyl)methylidene]hydrazinylidene]methyl]-2-hydroxybenzoic acid;hydrochloride?
3-[[(Z)-[amino(pentylsulfanyl)methylidene]hydrazinylidene]methyl]-2-hydroxybenzoic acid;hydrochloride has a molecular weight of 345.85 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-[amino(pentylsulfanyl)methylidene]hydrazinylidene]methyl]-2-hydroxybenzoic acid;hydrochloride is sourced from PubChem (CID 172932162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).