2-[[4-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C18H18N4O4S — CID 9180874

IUPAC2-[[4-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCOc1ccc(/C=N\n2c(SCC(=O)O)nnc2-c2ccoc2C)cc1
InChIInChI=1S/C18H18N4O4S/c1-3-25-14-6-4-13(5-7-14)10-19-22-17(15-8-9-26-12(15)2)20-21-18(22)27-11-16(23)24/h4-10H,3,11H2,1-2H3,(H,23,24)/b19-10-
InChIKeyDQSDBVBIAUZIHP-GRSHGNNSSA-N
MW386.43 g/mol
LogP3.30
Rot. Bonds8

About 2-[[4-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 9180874) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is 2-[[4-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID9180874
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name2-[[4-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCOc1ccc(/C=N\n2c(SCC(=O)O)nnc2-c2ccoc2C)cc1
InChIInChI=1S/C18H18N4O4S/c1-3-25-14-6-4-13(5-7-14)10-19-22-17(15-8-9-26-12(15)2)20-21-18(22)27-11-16(23)24/h4-10H,3,11H2,1-2H3,(H,23,24)/b19-10-
InChIKeyDQSDBVBIAUZIHP-GRSHGNNSSA-N
XLogP3.30
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 135838448
2-[[4-[(Z)-furan-2-ylmethylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 9180590
2-[[5-(2-methylfuran-3-yl)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 9180542
2-[[4-[(Z)-(2,4-dimethylphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 9180953
2-[[5-(2-methylfuran-3-yl)-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 9181050
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 78909549
2-[[4-[(Z)-(4-butoxyphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 9240329
2-[[4-[[4-(dimethylamino)phenyl]methylideneamino]-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 2459017
2-[[5-(2-methylfuran-3-yl)-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 9181049
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8807034
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 17410478
(Z)-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(4-ethoxyphenyl)methanimine
CID 6221445

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 9180874) is 2-[[4-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCOc1ccc(/C=N\n2c(SCC(=O)O)nnc2-c2ccoc2C)cc1.
What is the InChIKey of 2-[[4-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is DQSDBVBIAUZIHP-GRSHGNNSSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-3-25-14-6-4-13(5-7-14)10-19-22-17(15-8-9-26-12(15)2)20-21-18(22)27-11-16(23)24/h4-10H,3,11H2,1-2H3,(H,23,24)/b19-10-.
What are the key properties of 2-[[4-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 386.43 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 9180874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).