5,6-dichloro-4-[(Z)-1-methylsulfanylbut-1-enyl]-7-thiophen-2-yl-2,1,3-benzothiadiazole

C15H12Cl2N2S3 — CID 142296751

IUPAC5,6-dichloro-4-[(Z)-1-methylsulfanylbut-1-enyl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
SMILESCC/C=C(\SC)c1c(Cl)c(Cl)c(-c2cccs2)c2nsnc12
InChIInChI=1S/C15H12Cl2N2S3/c1-3-5-8(20-2)10-12(16)13(17)11(9-6-4-7-21-9)15-14(10)18-22-19-15/h4-7H,3H2,1-2H3/b8-5-
InChIKeyRORJRQMKCUYUQA-YVMONPNESA-N
MW387.38 g/mol
LogP6.84
Rot. Bonds4

About 5,6-dichloro-4-[(Z)-1-methylsulfanylbut-1-enyl]-7-thiophen-2-yl-2,1,3-benzothiadiazole

5,6-dichloro-4-[(Z)-1-methylsulfanylbut-1-enyl]-7-thiophen-2-yl-2,1,3-benzothiadiazole (PubChem CID 142296751) has the molecular formula C15H12Cl2N2S3 and a molecular weight of 387.38 g/mol. Its IUPAC name is 5,6-dichloro-4-[(Z)-1-methylsulfanylbut-1-enyl]-7-thiophen-2-yl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5,6-dichloro-4-[(Z)-1-methylsulfanylbut-1-enyl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
PubChem CID142296751
Molecular FormulaC15H12Cl2N2S3
Molecular Weight387.38 g/mol
Exact Mass385.95
IUPAC Name5,6-dichloro-4-[(Z)-1-methylsulfanylbut-1-enyl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
SMILESCC/C=C(\SC)c1c(Cl)c(Cl)c(-c2cccs2)c2nsnc12
InChIInChI=1S/C15H12Cl2N2S3/c1-3-5-8(20-2)10-12(16)13(17)11(9-6-4-7-21-9)15-14(10)18-22-19-15/h4-7H,3H2,1-2H3/b8-5-
InChIKeyRORJRQMKCUYUQA-YVMONPNESA-N
XLogP6.84
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.38
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-4-[(Z)-1-methylsulfanylbut-1-enyl]-7-thiophen-2-yl-2,1,3-benzothiadiazole?
The IUPAC name of 5,6-dichloro-4-[(Z)-1-methylsulfanylbut-1-enyl]-7-thiophen-2-yl-2,1,3-benzothiadiazole (CID 142296751) is 5,6-dichloro-4-[(Z)-1-methylsulfanylbut-1-enyl]-7-thiophen-2-yl-2,1,3-benzothiadiazole.
What is the SMILES notation for 5,6-dichloro-4-[(Z)-1-methylsulfanylbut-1-enyl]-7-thiophen-2-yl-2,1,3-benzothiadiazole?
The canonical SMILES for 5,6-dichloro-4-[(Z)-1-methylsulfanylbut-1-enyl]-7-thiophen-2-yl-2,1,3-benzothiadiazole is CC/C=C(\SC)c1c(Cl)c(Cl)c(-c2cccs2)c2nsnc12.
What is the InChIKey of 5,6-dichloro-4-[(Z)-1-methylsulfanylbut-1-enyl]-7-thiophen-2-yl-2,1,3-benzothiadiazole?
The InChIKey is RORJRQMKCUYUQA-YVMONPNESA-N. The full InChI is InChI=1S/C15H12Cl2N2S3/c1-3-5-8(20-2)10-12(16)13(17)11(9-6-4-7-21-9)15-14(10)18-22-19-15/h4-7H,3H2,1-2H3/b8-5-.
What are the key properties of 5,6-dichloro-4-[(Z)-1-methylsulfanylbut-1-enyl]-7-thiophen-2-yl-2,1,3-benzothiadiazole?
5,6-dichloro-4-[(Z)-1-methylsulfanylbut-1-enyl]-7-thiophen-2-yl-2,1,3-benzothiadiazole has a molecular weight of 387.38 g/mol, XLogP of 6.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-4-[(Z)-1-methylsulfanylbut-1-enyl]-7-thiophen-2-yl-2,1,3-benzothiadiazole is sourced from PubChem (CID 142296751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).