N-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylideneamino]-2-(3-methylphenoxy)acetamide

C18H16ClN5O2S — CID 4594401

IUPACN-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylideneamino]-2-(3-methylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)NN=Cc2nnc(Nc3ccc(Cl)cc3)s2)c1
InChIInChI=1S/C18H16ClN5O2S/c1-12-3-2-4-15(9-12)26-11-16(25)22-20-10-17-23-24-18(27-17)21-14-7-5-13(19)6-8-14/h2-10H,11H2,1H3,(H,21,24)(H,22,25)
InChIKeyIRNQAYIRNPHRMQ-UHFFFAOYSA-N
MW401.88 g/mol
LogP3.77
Rot. Bonds7

About N-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylideneamino]-2-(3-methylphenoxy)acetamide

N-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylideneamino]-2-(3-methylphenoxy)acetamide (PubChem CID 4594401) has the molecular formula C18H16ClN5O2S and a molecular weight of 401.88 g/mol. Its IUPAC name is N-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylideneamino]-2-(3-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylideneamino]-2-(3-methylphenoxy)acetamide
PubChem CID4594401
Molecular FormulaC18H16ClN5O2S
Molecular Weight401.88 g/mol
Exact Mass401.07
IUPAC NameN-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylideneamino]-2-(3-methylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)NN=Cc2nnc(Nc3ccc(Cl)cc3)s2)c1
InChIInChI=1S/C18H16ClN5O2S/c1-12-3-2-4-15(9-12)26-11-16(25)22-20-10-17-23-24-18(27-17)21-14-7-5-13(19)6-8-14/h2-10H,11H2,1H3,(H,21,24)(H,22,25)
InChIKeyIRNQAYIRNPHRMQ-UHFFFAOYSA-N
XLogP3.77
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 53.77
H-Bond Donors ≤ 52
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-(3-methylphenoxy)-N-[(2,4,6-trimethylphenyl)methylideneamino]acetamide
CID 968480
N-[(5-bromothiophen-2-yl)methylideneamino]-2-(3-methylphenoxy)acetamide
CID 1035045
2-(3-methylphenoxy)-N-[(1-methylpyrrol-2-yl)methylideneamino]acetamide
CID 947703
N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-(3-methylphenoxy)acetamide
CID 135852675
N-[(4-ethoxyphenyl)methylideneamino]-2-(3-methylphenoxy)acetamide
CID 689841
[3-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 51060284
[4-bromo-2-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5199738
2-(3-methylphenoxy)-N-[[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 4924430
2-(3-methylphenoxy)-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6231780
[4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 5063285
[4-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 6261179
N-(furan-3-ylmethylideneamino)-2-(3-methylphenoxy)acetamide
CID 4923111

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylideneamino]-2-(3-methylphenoxy)acetamide?
The IUPAC name of N-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylideneamino]-2-(3-methylphenoxy)acetamide (CID 4594401) is N-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylideneamino]-2-(3-methylphenoxy)acetamide.
What is the SMILES notation for N-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylideneamino]-2-(3-methylphenoxy)acetamide?
The canonical SMILES for N-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylideneamino]-2-(3-methylphenoxy)acetamide is Cc1cccc(OCC(=O)NN=Cc2nnc(Nc3ccc(Cl)cc3)s2)c1.
What is the InChIKey of N-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylideneamino]-2-(3-methylphenoxy)acetamide?
The InChIKey is IRNQAYIRNPHRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O2S/c1-12-3-2-4-15(9-12)26-11-16(25)22-20-10-17-23-24-18(27-17)21-14-7-5-13(19)6-8-14/h2-10H,11H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylideneamino]-2-(3-methylphenoxy)acetamide?
N-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylideneamino]-2-(3-methylphenoxy)acetamide has a molecular weight of 401.88 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylideneamino]-2-(3-methylphenoxy)acetamide is sourced from PubChem (CID 4594401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).