3-chloro-4-methoxy-N-[5-[(3-methylphenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide

C18H16ClN3O4S2 — CID 17014228

IUPAC3-chloro-4-methoxy-N-[5-[(3-methylphenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2nnc(S(=O)(=O)Cc3cccc(C)c3)s2)cc1Cl
InChIInChI=1S/C18H16ClN3O4S2/c1-11-4-3-5-12(8-11)10-28(24,25)18-22-21-17(27-18)20-16(23)13-6-7-15(26-2)14(19)9-13/h3-9H,10H2,1-2H3,(H,20,21,23)
InChIKeyRJQZAQLUGTZPHB-UHFFFAOYSA-N
MW437.93 g/mol
LogP3.73
Rot. Bonds6

About 3-chloro-4-methoxy-N-[5-[(3-methylphenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide

3-chloro-4-methoxy-N-[5-[(3-methylphenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 17014228) has the molecular formula C18H16ClN3O4S2 and a molecular weight of 437.93 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-[5-[(3-methylphenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-[5-[(3-methylphenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID17014228
Molecular FormulaC18H16ClN3O4S2
Molecular Weight437.93 g/mol
Exact Mass437.03
IUPAC Name3-chloro-4-methoxy-N-[5-[(3-methylphenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2nnc(S(=O)(=O)Cc3cccc(C)c3)s2)cc1Cl
InChIInChI=1S/C18H16ClN3O4S2/c1-11-4-3-5-12(8-11)10-28(24,25)18-22-21-17(27-18)20-16(23)13-6-7-15(26-2)14(19)9-13/h3-9H,10H2,1-2H3,(H,20,21,23)
InChIKeyRJQZAQLUGTZPHB-UHFFFAOYSA-N
XLogP3.73
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-chloro-4-methoxy-N-[5-[(3-methylphenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 3-chloro-4-methoxy-N-[5-[(3-methylphenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 17014228) is 3-chloro-4-methoxy-N-[5-[(3-methylphenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 3-chloro-4-methoxy-N-[5-[(3-methylphenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 3-chloro-4-methoxy-N-[5-[(3-methylphenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide is COc1ccc(C(=O)Nc2nnc(S(=O)(=O)Cc3cccc(C)c3)s2)cc1Cl.
What is the InChIKey of 3-chloro-4-methoxy-N-[5-[(3-methylphenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is RJQZAQLUGTZPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4S2/c1-11-4-3-5-12(8-11)10-28(24,25)18-22-21-17(27-18)20-16(23)13-6-7-15(26-2)14(19)9-13/h3-9H,10H2,1-2H3,(H,20,21,23).
What are the key properties of 3-chloro-4-methoxy-N-[5-[(3-methylphenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide?
3-chloro-4-methoxy-N-[5-[(3-methylphenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 437.93 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N-[5-[(3-methylphenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 17014228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).