3-methyl-4-oxo-N-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)phthalazine-1-carboxamide

C21H15N5O2S — CID 2999142

IUPAC3-methyl-4-oxo-N-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)phthalazine-1-carboxamide
SMILESCn1nc(C(=O)Nc2c(-c3ccccc3)nc3sccn23)c2ccccc2c1=O
InChIInChI=1S/C21H15N5O2S/c1-25-20(28)15-10-6-5-9-14(15)17(24-25)19(27)23-18-16(13-7-3-2-4-8-13)22-21-26(18)11-12-29-21/h2-12H,1H3,(H,23,27)
InChIKeyPFBOBEFVIQZFSN-UHFFFAOYSA-N
MW401.45 g/mol
LogP3.56
Rot. Bonds3

About 3-methyl-4-oxo-N-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)phthalazine-1-carboxamide

3-methyl-4-oxo-N-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)phthalazine-1-carboxamide (PubChem CID 2999142) has the molecular formula C21H15N5O2S and a molecular weight of 401.45 g/mol. Its IUPAC name is 3-methyl-4-oxo-N-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-methyl-4-oxo-N-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)phthalazine-1-carboxamide
PubChem CID2999142
Molecular FormulaC21H15N5O2S
Molecular Weight401.45 g/mol
Exact Mass401.09
IUPAC Name3-methyl-4-oxo-N-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)phthalazine-1-carboxamide
SMILESCn1nc(C(=O)Nc2c(-c3ccccc3)nc3sccn23)c2ccccc2c1=O
InChIInChI=1S/C21H15N5O2S/c1-25-20(28)15-10-6-5-9-14(15)17(24-25)19(27)23-18-16(13-7-3-2-4-8-13)22-21-26(18)11-12-29-21/h2-12H,1H3,(H,23,27)
InChIKeyPFBOBEFVIQZFSN-UHFFFAOYSA-N
XLogP3.56
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-N-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)phthalazine-1-carboxamide?
The IUPAC name of 3-methyl-4-oxo-N-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)phthalazine-1-carboxamide (CID 2999142) is 3-methyl-4-oxo-N-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)phthalazine-1-carboxamide.
What is the SMILES notation for 3-methyl-4-oxo-N-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)phthalazine-1-carboxamide?
The canonical SMILES for 3-methyl-4-oxo-N-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)phthalazine-1-carboxamide is Cn1nc(C(=O)Nc2c(-c3ccccc3)nc3sccn23)c2ccccc2c1=O.
What is the InChIKey of 3-methyl-4-oxo-N-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)phthalazine-1-carboxamide?
The InChIKey is PFBOBEFVIQZFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O2S/c1-25-20(28)15-10-6-5-9-14(15)17(24-25)19(27)23-18-16(13-7-3-2-4-8-13)22-21-26(18)11-12-29-21/h2-12H,1H3,(H,23,27).
What are the key properties of 3-methyl-4-oxo-N-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)phthalazine-1-carboxamide?
3-methyl-4-oxo-N-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)phthalazine-1-carboxamide has a molecular weight of 401.45 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-N-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)phthalazine-1-carboxamide is sourced from PubChem (CID 2999142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).