2,2-dichloro-N-[5-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]acetamide

C13H11Cl2N5O4S — CID 137060092

IUPAC2,2-dichloro-N-[5-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1nnc(NC(=O)C(Cl)Cl)s1)N/N=C\c1ccc(O)cc1O
InChIInChI=1S/C13H11Cl2N5O4S/c14-11(15)12(24)17-13-20-19-10(25-13)4-9(23)18-16-5-6-1-2-7(21)3-8(6)22/h1-3,5,11,21-22H,4H2,(H,18,23)(H,17,20,24)/b16-5-
InChIKeyJXNYWWZZAYVFHL-BNCCVWRVSA-N
MW404.24 g/mol
LogP1.38
Rot. Bonds6

About 2,2-dichloro-N-[5-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]acetamide

2,2-dichloro-N-[5-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 137060092) has the molecular formula C13H11Cl2N5O4S and a molecular weight of 404.24 g/mol. Its IUPAC name is 2,2-dichloro-N-[5-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2,2-dichloro-N-[5-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID137060092
Molecular FormulaC13H11Cl2N5O4S
Molecular Weight404.24 g/mol
Exact Mass402.99
IUPAC Name2,2-dichloro-N-[5-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1nnc(NC(=O)C(Cl)Cl)s1)N/N=C\c1ccc(O)cc1O
InChIInChI=1S/C13H11Cl2N5O4S/c14-11(15)12(24)17-13-20-19-10(25-13)4-9(23)18-16-5-6-1-2-7(21)3-8(6)22/h1-3,5,11,21-22H,4H2,(H,18,23)(H,17,20,24)/b16-5-
InChIKeyJXNYWWZZAYVFHL-BNCCVWRVSA-N
XLogP1.38
TPSA136.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.24
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135699257
2,2-dichloro-N-[5-[2-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 6311857
N-[5-[2-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1087680
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetamide
CID 135606221
N,N'-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]propanediamide
CID 135648812
N-[5-[2-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 3930604
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N'-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]butanediamide
CID 135458919
N-[5-[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 135899802
N-[5-[2-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 136663460
N-[5-[2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 135821757
N,N'-bis[(2,4-dihydroxyphenyl)methylideneamino]dodecanediamide
CID 3615111
N,N'-bis[(2,4-dihydroxyphenyl)methylideneamino]octanediamide
CID 4632012

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[5-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2,2-dichloro-N-[5-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 137060092) is 2,2-dichloro-N-[5-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2,2-dichloro-N-[5-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2,2-dichloro-N-[5-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1nnc(NC(=O)C(Cl)Cl)s1)N/N=C\c1ccc(O)cc1O.
What is the InChIKey of 2,2-dichloro-N-[5-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is JXNYWWZZAYVFHL-BNCCVWRVSA-N. The full InChI is InChI=1S/C13H11Cl2N5O4S/c14-11(15)12(24)17-13-20-19-10(25-13)4-9(23)18-16-5-6-1-2-7(21)3-8(6)22/h1-3,5,11,21-22H,4H2,(H,18,23)(H,17,20,24)/b16-5-.
What are the key properties of 2,2-dichloro-N-[5-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]acetamide?
2,2-dichloro-N-[5-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 404.24 g/mol, XLogP of 1.38, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[5-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 137060092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).