4-methoxy-N-[5-[2-oxo-2-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide

C17H15N5O3S2 — CID 6883663

IUPAC4-methoxy-N-[5-[2-oxo-2-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2nnc(CC(=O)N/N=C/c3cccs3)s2)cc1
InChIInChI=1S/C17H15N5O3S2/c1-25-12-6-4-11(5-7-12)16(24)19-17-22-21-15(27-17)9-14(23)20-18-10-13-3-2-8-26-13/h2-8,10H,9H2,1H3,(H,20,23)(H,19,22,24)/b18-10+
InChIKeyXXAKMLGMFPUIFU-VCHYOVAHSA-N
MW401.47 g/mol
LogP2.55
Rot. Bonds7

About 4-methoxy-N-[5-[2-oxo-2-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide

4-methoxy-N-[5-[2-oxo-2-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 6883663) has the molecular formula C17H15N5O3S2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-methoxy-N-[5-[2-oxo-2-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[5-[2-oxo-2-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID6883663
Molecular FormulaC17H15N5O3S2
Molecular Weight401.47 g/mol
Exact Mass401.06
IUPAC Name4-methoxy-N-[5-[2-oxo-2-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2nnc(CC(=O)N/N=C/c3cccs3)s2)cc1
InChIInChI=1S/C17H15N5O3S2/c1-25-12-6-4-11(5-7-12)16(24)19-17-22-21-15(27-17)9-14(23)20-18-10-13-3-2-8-26-13/h2-8,10H,9H2,1H3,(H,20,23)(H,19,22,24)/b18-10+
InChIKeyXXAKMLGMFPUIFU-VCHYOVAHSA-N
XLogP2.55
TPSA105.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.55
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-[(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
4-methoxy-N-[5-[2-[(2E)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 6870752
N-[5-[2-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 6868330
N-[5-[2-[2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 3104799
N-[5-[2-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 136861921
N-[5-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 3104795
4-methoxy-N-[2-oxo-2-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]ethyl]benzamide
CID 7976856
N-[5-[2-[2-[(2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1100780
4-methyl-N-[5-[2-oxo-2-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 6083482
N-[5-[2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 5178873
N-[5-[2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 135614148

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[5-[2-oxo-2-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-methoxy-N-[5-[2-oxo-2-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 6883663) is 4-methoxy-N-[5-[2-oxo-2-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[5-[2-oxo-2-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[5-[2-oxo-2-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide is COc1ccc(C(=O)Nc2nnc(CC(=O)N/N=C/c3cccs3)s2)cc1.
What is the InChIKey of 4-methoxy-N-[5-[2-oxo-2-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is XXAKMLGMFPUIFU-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H15N5O3S2/c1-25-12-6-4-11(5-7-12)16(24)19-17-22-21-15(27-17)9-14(23)20-18-10-13-3-2-8-26-13/h2-8,10H,9H2,1H3,(H,20,23)(H,19,22,24)/b18-10+.
What are the key properties of 4-methoxy-N-[5-[2-oxo-2-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide?
4-methoxy-N-[5-[2-oxo-2-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 401.47 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[5-[2-oxo-2-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 6883663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).