carbon dioxide;4-(3,4-dichlorophenyl)-2-[3-methyl-4-(3-methyl-5-propan-2-yloxyphenyl)pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole

C27H27Cl2N3O3S2 — CID 158067079

IUPACcarbon dioxide;4-(3,4-dichlorophenyl)-2-[3-methyl-4-(3-methyl-5-propan-2-yloxyphenyl)pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole
SMILESCc1cc(OC(C)C)cc(-c2cn(-c3nc(-c4ccc(Cl)c(Cl)c4)c(SC(C)C)s3)nc2C)c1.O=C=O
InChIInChI=1S/C26H27Cl2N3OS2.CO2/c1-14(2)32-20-10-16(5)9-19(11-20)21-13-31(30-17(21)6)26-29-24(25(34-26)33-15(3)4)18-7-8-22(27)23(28)12-18;2-1-3/h7-15H,1-6H3;
InChIKeyFLIYYPHSWBIPND-UHFFFAOYSA-N
MW576.57 g/mol
LogP8.29
Rot. Bonds7

About carbon dioxide;4-(3,4-dichlorophenyl)-2-[3-methyl-4-(3-methyl-5-propan-2-yloxyphenyl)pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole

carbon dioxide;4-(3,4-dichlorophenyl)-2-[3-methyl-4-(3-methyl-5-propan-2-yloxyphenyl)pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole (PubChem CID 158067079) has the molecular formula C27H27Cl2N3O3S2 and a molecular weight of 576.57 g/mol. Its IUPAC name is carbon dioxide;4-(3,4-dichlorophenyl)-2-[3-methyl-4-(3-methyl-5-propan-2-yloxyphenyl)pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole.

Molecular Properties

Compound Namecarbon dioxide;4-(3,4-dichlorophenyl)-2-[3-methyl-4-(3-methyl-5-propan-2-yloxyphenyl)pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole
PubChem CID158067079
Molecular FormulaC27H27Cl2N3O3S2
Molecular Weight576.57 g/mol
Exact Mass575.09
IUPAC Namecarbon dioxide;4-(3,4-dichlorophenyl)-2-[3-methyl-4-(3-methyl-5-propan-2-yloxyphenyl)pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole
SMILESCc1cc(OC(C)C)cc(-c2cn(-c3nc(-c4ccc(Cl)c(Cl)c4)c(SC(C)C)s3)nc2C)c1.O=C=O
InChIInChI=1S/C26H27Cl2N3OS2.CO2/c1-14(2)32-20-10-16(5)9-19(11-20)21-13-31(30-17(21)6)26-29-24(25(34-26)33-15(3)4)18-7-8-22(27)23(28)12-18;2-1-3/h7-15H,1-6H3;
InChIKeyFLIYYPHSWBIPND-UHFFFAOYSA-N
XLogP8.29
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.57
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze carbon dioxide;4-(3,4-dichlorophenyl)-2-[3-methyl-4-(3-methyl-5-propan-2-yloxyphenyl)pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;4-(3,4-dichlorophenyl)-2-[3-methyl-4-(3-methyl-5-propan-2-yloxyphenyl)pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole?
The IUPAC name of carbon dioxide;4-(3,4-dichlorophenyl)-2-[3-methyl-4-(3-methyl-5-propan-2-yloxyphenyl)pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole (CID 158067079) is carbon dioxide;4-(3,4-dichlorophenyl)-2-[3-methyl-4-(3-methyl-5-propan-2-yloxyphenyl)pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole.
What is the SMILES notation for carbon dioxide;4-(3,4-dichlorophenyl)-2-[3-methyl-4-(3-methyl-5-propan-2-yloxyphenyl)pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole?
The canonical SMILES for carbon dioxide;4-(3,4-dichlorophenyl)-2-[3-methyl-4-(3-methyl-5-propan-2-yloxyphenyl)pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole is Cc1cc(OC(C)C)cc(-c2cn(-c3nc(-c4ccc(Cl)c(Cl)c4)c(SC(C)C)s3)nc2C)c1.O=C=O.
What is the InChIKey of carbon dioxide;4-(3,4-dichlorophenyl)-2-[3-methyl-4-(3-methyl-5-propan-2-yloxyphenyl)pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole?
The InChIKey is FLIYYPHSWBIPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3OS2.CO2/c1-14(2)32-20-10-16(5)9-19(11-20)21-13-31(30-17(21)6)26-29-24(25(34-26)33-15(3)4)18-7-8-22(27)23(28)12-18;2-1-3/h7-15H,1-6H3;.
What are the key properties of carbon dioxide;4-(3,4-dichlorophenyl)-2-[3-methyl-4-(3-methyl-5-propan-2-yloxyphenyl)pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole?
carbon dioxide;4-(3,4-dichlorophenyl)-2-[3-methyl-4-(3-methyl-5-propan-2-yloxyphenyl)pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole has a molecular weight of 576.57 g/mol, XLogP of 8.29, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;4-(3,4-dichlorophenyl)-2-[3-methyl-4-(3-methyl-5-propan-2-yloxyphenyl)pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole is sourced from PubChem (CID 158067079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).