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

C18H15ClN6O2S — CID 4043213

IUPACN-[(2-chlorophenyl)methylideneamino]-2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1nnc(NC(=O)Nc2ccccc2)s1)NN=Cc1ccccc1Cl
InChIInChI=1S/C18H15ClN6O2S/c19-14-9-5-4-6-12(14)11-20-23-15(26)10-16-24-25-18(28-16)22-17(27)21-13-7-2-1-3-8-13/h1-9,11H,10H2,(H,23,26)(H2,21,22,25,27)
InChIKeyDPYRTJLXTNVLCV-UHFFFAOYSA-N
MW414.88 g/mol
LogP3.53
Rot. Bonds6

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

N-[(2-chlorophenyl)methylideneamino]-2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 4043213) has the molecular formula C18H15ClN6O2S and a molecular weight of 414.88 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methylideneamino]-2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methylideneamino]-2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID4043213
Molecular FormulaC18H15ClN6O2S
Molecular Weight414.88 g/mol
Exact Mass414.07
IUPAC NameN-[(2-chlorophenyl)methylideneamino]-2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1nnc(NC(=O)Nc2ccccc2)s1)NN=Cc1ccccc1Cl
InChIInChI=1S/C18H15ClN6O2S/c19-14-9-5-4-6-12(14)11-20-23-15(26)10-16-24-25-18(28-16)22-17(27)21-13-7-2-1-3-8-13/h1-9,11H,10H2,(H,23,26)(H2,21,22,25,27)
InChIKeyDPYRTJLXTNVLCV-UHFFFAOYSA-N
XLogP3.53
TPSA108.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.88
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetamide
CID 135606221
N-[5-[2-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1087680
N-[5-[2-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 3930604
N-[5-[2-[2-[(2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1100780
N-[5-[2-[2-(furan-2-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1048698
N-[5-[2-[2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
CID 1284119
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
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-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1100784
4-methoxy-N-[5-[2-[(2E)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 6870752
2,2-dichloro-N-[5-[2-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 6311857

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methylideneamino]-2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[(2-chlorophenyl)methylideneamino]-2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetamide (CID 4043213) is N-[(2-chlorophenyl)methylideneamino]-2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methylideneamino]-2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[(2-chlorophenyl)methylideneamino]-2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1nnc(NC(=O)Nc2ccccc2)s1)NN=Cc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methylideneamino]-2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is DPYRTJLXTNVLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6O2S/c19-14-9-5-4-6-12(14)11-20-23-15(26)10-16-24-25-18(28-16)22-17(27)21-13-7-2-1-3-8-13/h1-9,11H,10H2,(H,23,26)(H2,21,22,25,27).
What are the key properties of N-[(2-chlorophenyl)methylideneamino]-2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetamide?
N-[(2-chlorophenyl)methylideneamino]-2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 414.88 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methylideneamino]-2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 4043213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).