carbon dioxide;4-(3,4-dichlorophenyl)-2-[4-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole

C23H21Cl2N5O2S2 — CID 161030188

IUPACcarbon dioxide;4-(3,4-dichlorophenyl)-2-[4-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole
SMILESCc1cc(C)nc(-c2cn(-c3nc(-c4ccc(Cl)c(Cl)c4)c(SC(C)C)s3)nc2C)n1.O=C=O
InChIInChI=1S/C22H21Cl2N5S2.CO2/c1-11(2)30-21-19(15-6-7-17(23)18(24)9-15)27-22(31-21)29-10-16(14(5)28-29)20-25-12(3)8-13(4)26-20;2-1-3/h6-11H,1-5H3;
InChIKeyTZMUXPWTXAUGHR-UHFFFAOYSA-N
MW534.49 g/mol
LogP6.60
Rot. Bonds5

About carbon dioxide;4-(3,4-dichlorophenyl)-2-[4-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole

carbon dioxide;4-(3,4-dichlorophenyl)-2-[4-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole (PubChem CID 161030188) has the molecular formula C23H21Cl2N5O2S2 and a molecular weight of 534.49 g/mol. Its IUPAC name is carbon dioxide;4-(3,4-dichlorophenyl)-2-[4-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole.

Molecular Properties

Compound Namecarbon dioxide;4-(3,4-dichlorophenyl)-2-[4-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole
PubChem CID161030188
Molecular FormulaC23H21Cl2N5O2S2
Molecular Weight534.49 g/mol
Exact Mass533.05
IUPAC Namecarbon dioxide;4-(3,4-dichlorophenyl)-2-[4-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole
SMILESCc1cc(C)nc(-c2cn(-c3nc(-c4ccc(Cl)c(Cl)c4)c(SC(C)C)s3)nc2C)n1.O=C=O
InChIInChI=1S/C22H21Cl2N5S2.CO2/c1-11(2)30-21-19(15-6-7-17(23)18(24)9-15)27-22(31-21)29-10-16(14(5)28-29)20-25-12(3)8-13(4)26-20;2-1-3/h6-11H,1-5H3;
InChIKeyTZMUXPWTXAUGHR-UHFFFAOYSA-N
XLogP6.60
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.49
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

carbon dioxide;4-[1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazol-4-yl]-N-methylpyridin-2-amine
CID 159901637
4-(3,4-dichlorophenyl)-2-(3,4-dimethylpyrazol-1-yl)-5-propan-2-ylsulfanyl-1,3-thiazole
CID 159221866
4-(3,4-dichlorophenyl)-2-[4-(3,5-difluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole
CID 140936360
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
4-(3,4-dichlorophenyl)-2-[4-(3-ethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole
CID 162056707
[4-[1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazol-4-yl]-5-methyl-1,2-oxazol-3-yl]methanol
CID 140936323
carbon dioxide;2-[4-(2,6-dimethyl-4-pyridinyl)-3-methylpyrazol-1-yl]-4-(2-methylphenyl)-5-propan-2-ylsulfanyl-1,3-thiazole
CID 160550815
4-(3,4-dichlorophenyl)-2-(3-methyl-4-pyrazolo[1,5-a]pyrimidin-3-ylpyrazol-1-yl)-5-propan-2-ylsulfanyl-1,3-thiazole
CID 140936252
carbon dioxide;4-[2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazol-4-yl]-2-methylbenzonitrile
CID 160878637
4-(3,4-dichlorophenyl)-2-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole
CID 145200628
carbon dioxide;2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole
CID 159474567
2-[4-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 140936307

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;4-(3,4-dichlorophenyl)-2-[4-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole?
The IUPAC name of carbon dioxide;4-(3,4-dichlorophenyl)-2-[4-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole (CID 161030188) is carbon dioxide;4-(3,4-dichlorophenyl)-2-[4-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole.
What is the SMILES notation for carbon dioxide;4-(3,4-dichlorophenyl)-2-[4-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole?
The canonical SMILES for carbon dioxide;4-(3,4-dichlorophenyl)-2-[4-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole is Cc1cc(C)nc(-c2cn(-c3nc(-c4ccc(Cl)c(Cl)c4)c(SC(C)C)s3)nc2C)n1.O=C=O.
What is the InChIKey of carbon dioxide;4-(3,4-dichlorophenyl)-2-[4-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole?
The InChIKey is TZMUXPWTXAUGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5S2.CO2/c1-11(2)30-21-19(15-6-7-17(23)18(24)9-15)27-22(31-21)29-10-16(14(5)28-29)20-25-12(3)8-13(4)26-20;2-1-3/h6-11H,1-5H3;.
What are the key properties of carbon dioxide;4-(3,4-dichlorophenyl)-2-[4-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole?
carbon dioxide;4-(3,4-dichlorophenyl)-2-[4-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole has a molecular weight of 534.49 g/mol, XLogP of 6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;4-(3,4-dichlorophenyl)-2-[4-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole is sourced from PubChem (CID 161030188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).