3,4-dichloro-N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]benzamide

C17H11Cl2N3OS — CID 5289843

IUPAC3,4-dichloro-N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(/C=C/c2ccccc2)s1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H11Cl2N3OS/c18-13-8-7-12(10-14(13)19)16(23)20-17-22-21-15(24-17)9-6-11-4-2-1-3-5-11/h1-10H,(H,20,22,23)/b9-6+
InChIKeyNRODWIYEELBBNC-RMKNXTFCSA-N
MW376.27 g/mol
LogP5.27
Rot. Bonds4

About 3,4-dichloro-N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]benzamide

3,4-dichloro-N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 5289843) has the molecular formula C17H11Cl2N3OS and a molecular weight of 376.27 g/mol. Its IUPAC name is 3,4-dichloro-N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID5289843
Molecular FormulaC17H11Cl2N3OS
Molecular Weight376.27 g/mol
Exact Mass375.00
IUPAC Name3,4-dichloro-N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(/C=C/c2ccccc2)s1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H11Cl2N3OS/c18-13-8-7-12(10-14(13)19)16(23)20-17-22-21-15(24-17)9-6-11-4-2-1-3-5-11/h1-10H,(H,20,22,23)/b9-6+
InChIKeyNRODWIYEELBBNC-RMKNXTFCSA-N
XLogP5.27
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.27
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-N-[5-(2-phenylethenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3695224
3-methyl-N-[[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]carbamoyl]benzamide
CID 24898477
2-phenyl-N-[5-(2-phenylethenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 3770330
3,4-dichloro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1077804
N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide
CID 17319973
3,4-dichloro-N-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 135491768
3,5-dichloro-4-methoxy-N-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 18865026
3,4-dichloro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 735079
2-methylpropyl N-[5-(2-phenylethenyl)-1,3,4-thiadiazol-2-yl]carbamate
CID 3467248
4-chloro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylphenyl)benzamide
CID 91399310
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-chloro-3-iodobenzamide
CID 38903577
3,4,5-trimethoxy-N-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 118707005

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 3,4-dichloro-N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 5289843) is 3,4-dichloro-N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(/C=C/c2ccccc2)s1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is NRODWIYEELBBNC-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H11Cl2N3OS/c18-13-8-7-12(10-14(13)19)16(23)20-17-22-21-15(24-17)9-6-11-4-2-1-3-5-11/h1-10H,(H,20,22,23)/b9-6+.
What are the key properties of 3,4-dichloro-N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]benzamide?
3,4-dichloro-N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 376.27 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 5289843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).