2-[1-[(Z)-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]-5-methylbenzoyl]hydrazinylidene]methyl]naphthalen-2-yl]oxyacetic acid

C25H20ClN3O6S2 — CID 172923703

IUPAC2-[1-[(Z)-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]-5-methylbenzoyl]hydrazinylidene]methyl]naphthalen-2-yl]oxyacetic acid
SMILESCc1ccc(NS(=O)(=O)c2ccc(Cl)s2)c(C(=O)N/N=C\c2c(OCC(=O)O)ccc3ccccc23)c1
InChIInChI=1S/C25H20ClN3O6S2/c1-15-6-8-20(29-37(33,34)24-11-10-22(26)36-24)18(12-15)25(32)28-27-13-19-17-5-3-2-4-16(17)7-9-21(19)35-14-23(30)31/h2-13,29H,14H2,1H3,(H,28,32)(H,30,31)/b27-13-
InChIKeySYSCZAQVGQSUIV-WKIKZPBSSA-N
MW558.04 g/mol
LogP4.89
Rot. Bonds9

About 2-[1-[(Z)-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]-5-methylbenzoyl]hydrazinylidene]methyl]naphthalen-2-yl]oxyacetic acid

2-[1-[(Z)-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]-5-methylbenzoyl]hydrazinylidene]methyl]naphthalen-2-yl]oxyacetic acid (PubChem CID 172923703) has the molecular formula C25H20ClN3O6S2 and a molecular weight of 558.04 g/mol. Its IUPAC name is 2-[1-[(Z)-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]-5-methylbenzoyl]hydrazinylidene]methyl]naphthalen-2-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[(Z)-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]-5-methylbenzoyl]hydrazinylidene]methyl]naphthalen-2-yl]oxyacetic acid
PubChem CID172923703
Molecular FormulaC25H20ClN3O6S2
Molecular Weight558.04 g/mol
Exact Mass557.05
IUPAC Name2-[1-[(Z)-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]-5-methylbenzoyl]hydrazinylidene]methyl]naphthalen-2-yl]oxyacetic acid
SMILESCc1ccc(NS(=O)(=O)c2ccc(Cl)s2)c(C(=O)N/N=C\c2c(OCC(=O)O)ccc3ccccc23)c1
InChIInChI=1S/C25H20ClN3O6S2/c1-15-6-8-20(29-37(33,34)24-11-10-22(26)36-24)18(12-15)25(32)28-27-13-19-17-5-3-2-4-16(17)7-9-21(19)35-14-23(30)31/h2-13,29H,14H2,1H3,(H,28,32)(H,30,31)/b27-13-
InChIKeySYSCZAQVGQSUIV-WKIKZPBSSA-N
XLogP4.89
TPSA134.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.04
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-[[[2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]hydrazinylidene]methyl]naphthalen-2-yl]oxyacetic acid
CID 171133764
2-[4-methyl-2-[[[5-methyl-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 171133765
2-[2-[[[5-bromo-2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-5-methoxyphenoxy]acetic acid
CID 171133835
2-methoxy-4-methyl-N-[(Z)-(2-propoxynaphthalen-1-yl)methylideneamino]benzamide
CID 126017623
2-chloro-N-[(Z)-(2-propoxynaphthalen-1-yl)methylideneamino]benzamide
CID 9016239
2-chloro-N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]benzamide
CID 5396822
[1-[[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 3331599
2-amino-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 7240387
N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-methylfuran-3-carboxamide
CID 9359476
2-[1-[(5-chloro-2-methylphenyl)iminomethyl]naphthalen-2-yl]oxyacetic acid
CID 126209756
N-[[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-chlorobenzamide
CID 4108079
N-(2-amino-4-methylphenyl)-5-chlorothiophene-2-sulfonamide
CID 43259125

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(Z)-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]-5-methylbenzoyl]hydrazinylidene]methyl]naphthalen-2-yl]oxyacetic acid?
The IUPAC name of 2-[1-[(Z)-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]-5-methylbenzoyl]hydrazinylidene]methyl]naphthalen-2-yl]oxyacetic acid (CID 172923703) is 2-[1-[(Z)-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]-5-methylbenzoyl]hydrazinylidene]methyl]naphthalen-2-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[(Z)-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]-5-methylbenzoyl]hydrazinylidene]methyl]naphthalen-2-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[(Z)-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]-5-methylbenzoyl]hydrazinylidene]methyl]naphthalen-2-yl]oxyacetic acid is Cc1ccc(NS(=O)(=O)c2ccc(Cl)s2)c(C(=O)N/N=C\c2c(OCC(=O)O)ccc3ccccc23)c1.
What is the InChIKey of 2-[1-[(Z)-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]-5-methylbenzoyl]hydrazinylidene]methyl]naphthalen-2-yl]oxyacetic acid?
The InChIKey is SYSCZAQVGQSUIV-WKIKZPBSSA-N. The full InChI is InChI=1S/C25H20ClN3O6S2/c1-15-6-8-20(29-37(33,34)24-11-10-22(26)36-24)18(12-15)25(32)28-27-13-19-17-5-3-2-4-16(17)7-9-21(19)35-14-23(30)31/h2-13,29H,14H2,1H3,(H,28,32)(H,30,31)/b27-13-.
What are the key properties of 2-[1-[(Z)-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]-5-methylbenzoyl]hydrazinylidene]methyl]naphthalen-2-yl]oxyacetic acid?
2-[1-[(Z)-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]-5-methylbenzoyl]hydrazinylidene]methyl]naphthalen-2-yl]oxyacetic acid has a molecular weight of 558.04 g/mol, XLogP of 4.89, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(Z)-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]-5-methylbenzoyl]hydrazinylidene]methyl]naphthalen-2-yl]oxyacetic acid is sourced from PubChem (CID 172923703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).