1-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one

C18H13Cl2NOS3 — CID 23735015

IUPAC1-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one
SMILESCSc1sc(-c2nc(-c3ccc(Cl)cc3Cl)cs2)c2c1C(=O)CCC2
InChIInChI=1S/C18H13Cl2NOS3/c1-23-18-15-11(3-2-4-14(15)22)16(25-18)17-21-13(8-24-17)10-6-5-9(19)7-12(10)20/h5-8H,2-4H2,1H3
InChIKeyOEQZYOZFBPIKIG-UHFFFAOYSA-N
MW426.42 g/mol
LogP7.09
Rot. Bonds3

About 1-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one

1-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one (PubChem CID 23735015) has the molecular formula C18H13Cl2NOS3 and a molecular weight of 426.42 g/mol. Its IUPAC name is 1-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one.

Molecular Properties

Compound Name1-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one
PubChem CID23735015
Molecular FormulaC18H13Cl2NOS3
Molecular Weight426.42 g/mol
Exact Mass424.95
IUPAC Name1-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one
SMILESCSc1sc(-c2nc(-c3ccc(Cl)cc3Cl)cs2)c2c1C(=O)CCC2
InChIInChI=1S/C18H13Cl2NOS3/c1-23-18-15-11(3-2-4-14(15)22)16(25-18)17-21-13(8-24-17)10-6-5-9(19)7-12(10)20/h5-8H,2-4H2,1H3
InChIKeyOEQZYOZFBPIKIG-UHFFFAOYSA-N
XLogP7.09
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.42
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one?
The IUPAC name of 1-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one (CID 23735015) is 1-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one.
What is the SMILES notation for 1-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one?
The canonical SMILES for 1-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one is CSc1sc(-c2nc(-c3ccc(Cl)cc3Cl)cs2)c2c1C(=O)CCC2.
What is the InChIKey of 1-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one?
The InChIKey is OEQZYOZFBPIKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2NOS3/c1-23-18-15-11(3-2-4-14(15)22)16(25-18)17-21-13(8-24-17)10-6-5-9(19)7-12(10)20/h5-8H,2-4H2,1H3.
What are the key properties of 1-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one?
1-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one has a molecular weight of 426.42 g/mol, XLogP of 7.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one is sourced from PubChem (CID 23735015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).