N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide

C21H16ClN5O3S2 — CID 17308356

IUPACN-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
SMILESCn1nc(CC(=O)Nc2nnc(SCC(=O)c3ccc(Cl)cc3)s2)c2ccccc2c1=O
InChIInChI=1S/C21H16ClN5O3S2/c1-27-19(30)15-5-3-2-4-14(15)16(26-27)10-18(29)23-20-24-25-21(32-20)31-11-17(28)12-6-8-13(22)9-7-12/h2-9H,10-11H2,1H3,(H,23,24,29)
InChIKeyPFSXXWOSVWDSGD-UHFFFAOYSA-N
MW485.98 g/mol
LogP3.59
Rot. Bonds7

About N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide

N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide (PubChem CID 17308356) has the molecular formula C21H16ClN5O3S2 and a molecular weight of 485.98 g/mol. Its IUPAC name is N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
PubChem CID17308356
Molecular FormulaC21H16ClN5O3S2
Molecular Weight485.98 g/mol
Exact Mass485.04
IUPAC NameN-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
SMILESCn1nc(CC(=O)Nc2nnc(SCC(=O)c3ccc(Cl)cc3)s2)c2ccccc2c1=O
InChIInChI=1S/C21H16ClN5O3S2/c1-27-19(30)15-5-3-2-4-14(15)16(26-27)10-18(29)23-20-24-25-21(32-20)31-11-17(28)12-6-8-13(22)9-7-12/h2-9H,10-11H2,1H3,(H,23,24,29)
InChIKeyPFSXXWOSVWDSGD-UHFFFAOYSA-N
XLogP3.59
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.98
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
The IUPAC name of N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide (CID 17308356) is N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide.
What is the SMILES notation for N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
The canonical SMILES for N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide is Cn1nc(CC(=O)Nc2nnc(SCC(=O)c3ccc(Cl)cc3)s2)c2ccccc2c1=O.
What is the InChIKey of N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
The InChIKey is PFSXXWOSVWDSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O3S2/c1-27-19(30)15-5-3-2-4-14(15)16(26-27)10-18(29)23-20-24-25-21(32-20)31-11-17(28)12-6-8-13(22)9-7-12/h2-9H,10-11H2,1H3,(H,23,24,29).
What are the key properties of N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide has a molecular weight of 485.98 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide is sourced from PubChem (CID 17308356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).