N-[5-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide

C19H15N5O4S — CID 1100784

IUPACN-[5-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Cc1nnc(NC(=O)c2ccccc2)s1)NN=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H15N5O4S/c25-16(22-20-10-12-6-7-14-15(8-12)28-11-27-14)9-17-23-24-19(29-17)21-18(26)13-4-2-1-3-5-13/h1-8,10H,9,11H2,(H,22,25)(H,21,24,26)
InChIKeyXRKKAGWWTZATTL-UHFFFAOYSA-N
MW409.43 g/mol
LogP2.21
Rot. Bonds6

About N-[5-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide

N-[5-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 1100784) has the molecular formula C19H15N5O4S and a molecular weight of 409.43 g/mol. Its IUPAC name is N-[5-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[5-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID1100784
Molecular FormulaC19H15N5O4S
Molecular Weight409.43 g/mol
Exact Mass409.08
IUPAC NameN-[5-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Cc1nnc(NC(=O)c2ccccc2)s1)NN=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H15N5O4S/c25-16(22-20-10-12-6-7-14-15(8-12)28-11-27-14)9-17-23-24-19(29-17)21-18(26)13-4-2-1-3-5-13/h1-8,10H,9,11H2,(H,22,25)(H,21,24,26)
InChIKeyXRKKAGWWTZATTL-UHFFFAOYSA-N
XLogP2.21
TPSA114.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N-[5-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide
CID 4240661
N-[5-[2-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1087680
N-[5-[2-[2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 4031392
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide
CID 5409751
N-[5-[2-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 4673187
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
N-[5-[2-[2-(furan-2-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1048698
N-[5-[2-[2-[(2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1100780
N-[5-[2-[(2Z)-2-benzylidenehydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 5440690
N-[5-[2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 135821757
N-[5-[2-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 136663460
3-benzamido-N-(1,3-benzodioxol-5-ylmethylideneamino)benzamide
CID 71960327

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of N-[5-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 1100784) is N-[5-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for N-[5-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for N-[5-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide is O=C(Cc1nnc(NC(=O)c2ccccc2)s1)NN=Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-[5-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is XRKKAGWWTZATTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O4S/c25-16(22-20-10-12-6-7-14-15(8-12)28-11-27-14)9-17-23-24-19(29-17)21-18(26)13-4-2-1-3-5-13/h1-8,10H,9,11H2,(H,22,25)(H,21,24,26).
What are the key properties of N-[5-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide?
N-[5-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 409.43 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 1100784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).