N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetamide

C18H16N6O3S — CID 135606221

IUPACN-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1nnc(NC(=O)Nc2ccccc2)s1)N/N=C/c1ccccc1O
InChIInChI=1S/C18H16N6O3S/c25-14-9-5-4-6-12(14)11-19-22-15(26)10-16-23-24-18(28-16)21-17(27)20-13-7-2-1-3-8-13/h1-9,11,25H,10H2,(H,22,26)(H2,20,21,24,27)/b19-11+
InChIKeyVANKADOLAIVVIN-YBFXNURJSA-N
MW396.43 g/mol
LogP2.58
Rot. Bonds6

About N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetamide

N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 135606221) has the molecular formula C18H16N6O3S and a molecular weight of 396.43 g/mol. Its IUPAC name is N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID135606221
Molecular FormulaC18H16N6O3S
Molecular Weight396.43 g/mol
Exact Mass396.10
IUPAC NameN-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1nnc(NC(=O)Nc2ccccc2)s1)N/N=C/c1ccccc1O
InChIInChI=1S/C18H16N6O3S/c25-14-9-5-4-6-12(14)11-19-22-15(26)10-16-23-24-18(28-16)21-17(27)20-13-7-2-1-3-8-13/h1-9,11,25H,10H2,(H,22,26)(H2,20,21,24,27)/b19-11+
InChIKeyVANKADOLAIVVIN-YBFXNURJSA-N
XLogP2.58
TPSA128.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

N-[(2-chlorophenyl)methylideneamino]-2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetamide
CID 4043213
N-[5-[2-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1087680
N-[5-[2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 135821757
N-[5-[2-[2-[(2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1100780
2,2-dichloro-N-[5-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 137060092
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-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1100784
N-[5-[2-[2-(furan-2-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1048698
N-[5-[2-[2-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3748682
N-[5-[2-[2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 4031392
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-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 135949772

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetamide (CID 135606221) is N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1nnc(NC(=O)Nc2ccccc2)s1)N/N=C/c1ccccc1O.
What is the InChIKey of N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is VANKADOLAIVVIN-YBFXNURJSA-N. The full InChI is InChI=1S/C18H16N6O3S/c25-14-9-5-4-6-12(14)11-19-22-15(26)10-16-23-24-18(28-16)21-17(27)20-13-7-2-1-3-8-13/h1-9,11,25H,10H2,(H,22,26)(H2,20,21,24,27)/b19-11+.
What are the key properties of N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetamide?
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 396.43 g/mol, XLogP of 2.58, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 135606221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).