[1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone

C24H21N5O4S2 — CID 52950266

IUPAC[1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESCc1nnc(-c2cccc(-n3nc(C(=O)N4CCOCC4)c4c3-c3ccccc3S(=O)(=O)C4)c2)s1
InChIInChI=1S/C24H21N5O4S2/c1-15-25-26-23(34-15)16-5-4-6-17(13-16)29-22-18-7-2-3-8-20(18)35(31,32)14-19(22)21(27-29)24(30)28-9-11-33-12-10-28/h2-8,13H,9-12,14H2,1H3
InChIKeyJZKZXNIZTRPDEJ-UHFFFAOYSA-N
MW507.60 g/mol
LogP3.13
Rot. Bonds3

About [1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone

[1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 52950266) has the molecular formula C24H21N5O4S2 and a molecular weight of 507.60 g/mol. Its IUPAC name is [1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
PubChem CID52950266
Molecular FormulaC24H21N5O4S2
Molecular Weight507.60 g/mol
Exact Mass507.10
IUPAC Name[1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESCc1nnc(-c2cccc(-n3nc(C(=O)N4CCOCC4)c4c3-c3ccccc3S(=O)(=O)C4)c2)s1
InChIInChI=1S/C24H21N5O4S2/c1-15-25-26-23(34-15)16-5-4-6-17(13-16)29-22-18-7-2-3-8-20(18)35(31,32)14-19(22)21(27-29)24(30)28-9-11-33-12-10-28/h2-8,13H,9-12,14H2,1H3
InChIKeyJZKZXNIZTRPDEJ-UHFFFAOYSA-N
XLogP3.13
TPSA107.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (CID 52950266) is [1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is Cc1nnc(-c2cccc(-n3nc(C(=O)N4CCOCC4)c4c3-c3ccccc3S(=O)(=O)C4)c2)s1.
What is the InChIKey of [1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is JZKZXNIZTRPDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O4S2/c1-15-25-26-23(34-15)16-5-4-6-17(13-16)29-22-18-7-2-3-8-20(18)35(31,32)14-19(22)21(27-29)24(30)28-9-11-33-12-10-28/h2-8,13H,9-12,14H2,1H3.
What are the key properties of [1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
[1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 507.60 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 52950266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).