N-[5-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide

C18H15N5O3S — CID 135571969

IUPACN-[5-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Cc1nnc(NC(=O)c2ccccc2)s1)N/N=C/c1ccc(O)cc1
InChIInChI=1S/C18H15N5O3S/c24-14-8-6-12(7-9-14)11-19-21-15(25)10-16-22-23-18(27-16)20-17(26)13-4-2-1-3-5-13/h1-9,11,24H,10H2,(H,21,25)(H,20,23,26)/b19-11+
InChIKeyKTWYWLROSAXBPX-YBFXNURJSA-N
MW381.42 g/mol
LogP2.19
Rot. Bonds6

About N-[5-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide

N-[5-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 135571969) has the molecular formula C18H15N5O3S and a molecular weight of 381.42 g/mol. Its IUPAC name is N-[5-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[5-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID135571969
Molecular FormulaC18H15N5O3S
Molecular Weight381.42 g/mol
Exact Mass381.09
IUPAC NameN-[5-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Cc1nnc(NC(=O)c2ccccc2)s1)N/N=C/c1ccc(O)cc1
InChIInChI=1S/C18H15N5O3S/c24-14-8-6-12(7-9-14)11-19-21-15(25)10-16-22-23-18(27-16)20-17(26)13-4-2-1-3-5-13/h1-9,11,24H,10H2,(H,21,25)(H,20,23,26)/b19-11+
InChIKeyKTWYWLROSAXBPX-YBFXNURJSA-N
XLogP2.19
TPSA116.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of N-[5-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 135571969) is N-[5-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for N-[5-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for N-[5-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide is O=C(Cc1nnc(NC(=O)c2ccccc2)s1)N/N=C/c1ccc(O)cc1.
What is the InChIKey of N-[5-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is KTWYWLROSAXBPX-YBFXNURJSA-N. The full InChI is InChI=1S/C18H15N5O3S/c24-14-8-6-12(7-9-14)11-19-21-15(25)10-16-22-23-18(27-16)20-17(26)13-4-2-1-3-5-13/h1-9,11,24H,10H2,(H,21,25)(H,20,23,26)/b19-11+.
What are the key properties of N-[5-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide?
N-[5-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 381.42 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 135571969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).