2-[4-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-3-methyl-5-methylsulfanylthiophen-2-yl]-4-methyl-1,3-thiazole

C21H18ClN3S4 — CID 2820869

IUPAC2-[4-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-3-methyl-5-methylsulfanylthiophen-2-yl]-4-methyl-1,3-thiazole
SMILESCSc1sc(-c2nc(C)cs2)c(C)c1-c1ccnc(SCc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H18ClN3S4/c1-12-10-27-19(24-12)18-13(2)17(20(26-3)29-18)16-8-9-23-21(25-16)28-11-14-4-6-15(22)7-5-14/h4-10H,11H2,1-3H3
InChIKeyIPWDZOOFIQXHGI-UHFFFAOYSA-N
MW476.12 g/mol
LogP7.61
Rot. Bonds6

About 2-[4-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-3-methyl-5-methylsulfanylthiophen-2-yl]-4-methyl-1,3-thiazole

2-[4-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-3-methyl-5-methylsulfanylthiophen-2-yl]-4-methyl-1,3-thiazole (PubChem CID 2820869) has the molecular formula C21H18ClN3S4 and a molecular weight of 476.12 g/mol. Its IUPAC name is 2-[4-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-3-methyl-5-methylsulfanylthiophen-2-yl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-3-methyl-5-methylsulfanylthiophen-2-yl]-4-methyl-1,3-thiazole
PubChem CID2820869
Molecular FormulaC21H18ClN3S4
Molecular Weight476.12 g/mol
Exact Mass475.01
IUPAC Name2-[4-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-3-methyl-5-methylsulfanylthiophen-2-yl]-4-methyl-1,3-thiazole
SMILESCSc1sc(-c2nc(C)cs2)c(C)c1-c1ccnc(SCc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H18ClN3S4/c1-12-10-27-19(24-12)18-13(2)17(20(26-3)29-18)16-8-9-23-21(25-16)28-11-14-4-6-15(22)7-5-14/h4-10H,11H2,1-3H3
InChIKeyIPWDZOOFIQXHGI-UHFFFAOYSA-N
XLogP7.61
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.12
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-3-methyl-5-methylsulfanylthiophen-2-yl]-4-methyl-1,3-thiazole?
The IUPAC name of 2-[4-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-3-methyl-5-methylsulfanylthiophen-2-yl]-4-methyl-1,3-thiazole (CID 2820869) is 2-[4-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-3-methyl-5-methylsulfanylthiophen-2-yl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-[4-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-3-methyl-5-methylsulfanylthiophen-2-yl]-4-methyl-1,3-thiazole?
The canonical SMILES for 2-[4-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-3-methyl-5-methylsulfanylthiophen-2-yl]-4-methyl-1,3-thiazole is CSc1sc(-c2nc(C)cs2)c(C)c1-c1ccnc(SCc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[4-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-3-methyl-5-methylsulfanylthiophen-2-yl]-4-methyl-1,3-thiazole?
The InChIKey is IPWDZOOFIQXHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3S4/c1-12-10-27-19(24-12)18-13(2)17(20(26-3)29-18)16-8-9-23-21(25-16)28-11-14-4-6-15(22)7-5-14/h4-10H,11H2,1-3H3.
What are the key properties of 2-[4-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-3-methyl-5-methylsulfanylthiophen-2-yl]-4-methyl-1,3-thiazole?
2-[4-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-3-methyl-5-methylsulfanylthiophen-2-yl]-4-methyl-1,3-thiazole has a molecular weight of 476.12 g/mol, XLogP of 7.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-3-methyl-5-methylsulfanylthiophen-2-yl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 2820869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).