2,6-dichloro-N-[5-[(3,4-dichlorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]benzamide

C16H10Cl4N4OS — CID 509348

IUPAC2,6-dichloro-N-[5-[(3,4-dichlorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(NCc2ccc(Cl)c(Cl)c2)s1)c1c(Cl)cccc1Cl
InChIInChI=1S/C16H10Cl4N4OS/c17-9-5-4-8(6-12(9)20)7-21-15-23-24-16(26-15)22-14(25)13-10(18)2-1-3-11(13)19/h1-6H,7H2,(H,21,23)(H,22,24,25)
InChIKeyWXGRNHNGZCXTIC-UHFFFAOYSA-N
MW448.16 g/mol
LogP6.02
Rot. Bonds5

About 2,6-dichloro-N-[5-[(3,4-dichlorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]benzamide

2,6-dichloro-N-[5-[(3,4-dichlorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 509348) has the molecular formula C16H10Cl4N4OS and a molecular weight of 448.16 g/mol. Its IUPAC name is 2,6-dichloro-N-[5-[(3,4-dichlorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[5-[(3,4-dichlorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID509348
Molecular FormulaC16H10Cl4N4OS
Molecular Weight448.16 g/mol
Exact Mass445.93
IUPAC Name2,6-dichloro-N-[5-[(3,4-dichlorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(NCc2ccc(Cl)c(Cl)c2)s1)c1c(Cl)cccc1Cl
InChIInChI=1S/C16H10Cl4N4OS/c17-9-5-4-8(6-12(9)20)7-21-15-23-24-16(26-15)22-14(25)13-10(18)2-1-3-11(13)19/h1-6H,7H2,(H,21,23)(H,22,24,25)
InChIKeyWXGRNHNGZCXTIC-UHFFFAOYSA-N
XLogP6.02
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.16
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[5-[(3,4-dichlorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2,6-dichloro-N-[5-[(3,4-dichlorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]benzamide (CID 509348) is 2,6-dichloro-N-[5-[(3,4-dichlorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[5-[(3,4-dichlorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[5-[(3,4-dichlorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(NCc2ccc(Cl)c(Cl)c2)s1)c1c(Cl)cccc1Cl.
What is the InChIKey of 2,6-dichloro-N-[5-[(3,4-dichlorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is WXGRNHNGZCXTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl4N4OS/c17-9-5-4-8(6-12(9)20)7-21-15-23-24-16(26-15)22-14(25)13-10(18)2-1-3-11(13)19/h1-6H,7H2,(H,21,23)(H,22,24,25).
What are the key properties of 2,6-dichloro-N-[5-[(3,4-dichlorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]benzamide?
2,6-dichloro-N-[5-[(3,4-dichlorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 448.16 g/mol, XLogP of 6.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[5-[(3,4-dichlorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 509348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).