3-ethyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide

C18H18N4O2S — CID 2576553

IUPAC3-ethyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide
SMILESCCn1nc(C(=O)Nc2nc3c(s2)CCCC3)c2ccccc2c1=O
InChIInChI=1S/C18H18N4O2S/c1-2-22-17(24)12-8-4-3-7-11(12)15(21-22)16(23)20-18-19-13-9-5-6-10-14(13)25-18/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,19,20,23)
InChIKeyOOZXWMSAPOOBPM-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.00
Rot. Bonds3

About 3-ethyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide

3-ethyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide (PubChem CID 2576553) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 3-ethyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-ethyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide
PubChem CID2576553
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name3-ethyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide
SMILESCCn1nc(C(=O)Nc2nc3c(s2)CCCC3)c2ccccc2c1=O
InChIInChI=1S/C18H18N4O2S/c1-2-22-17(24)12-8-4-3-7-11(12)15(21-22)16(23)20-18-19-13-9-5-6-10-14(13)25-18/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,19,20,23)
InChIKeyOOZXWMSAPOOBPM-UHFFFAOYSA-N
XLogP3.00
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide?
The IUPAC name of 3-ethyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide (CID 2576553) is 3-ethyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide.
What is the SMILES notation for 3-ethyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide?
The canonical SMILES for 3-ethyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide is CCn1nc(C(=O)Nc2nc3c(s2)CCCC3)c2ccccc2c1=O.
What is the InChIKey of 3-ethyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide?
The InChIKey is OOZXWMSAPOOBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-2-22-17(24)12-8-4-3-7-11(12)15(21-22)16(23)20-18-19-13-9-5-6-10-14(13)25-18/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,19,20,23).
What are the key properties of 3-ethyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide?
3-ethyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide has a molecular weight of 354.44 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide is sourced from PubChem (CID 2576553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).