3-ethyl-4-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]phthalazine-1-carboxamide

C20H17N5O4S2 — CID 2107430

IUPAC3-ethyl-4-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]phthalazine-1-carboxamide
SMILESCCn1nc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c2ccccc2c1=O
InChIInChI=1S/C20H17N5O4S2/c1-2-25-19(27)16-6-4-3-5-15(16)17(23-25)18(26)22-13-7-9-14(10-8-13)31(28,29)24-20-21-11-12-30-20/h3-12H,2H2,1H3,(H,21,24)(H,22,26)
InChIKeyNZYQXABODMTCMN-UHFFFAOYSA-N
MW455.52 g/mol
LogP2.93
Rot. Bonds6

About 3-ethyl-4-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]phthalazine-1-carboxamide

3-ethyl-4-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]phthalazine-1-carboxamide (PubChem CID 2107430) has the molecular formula C20H17N5O4S2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 3-ethyl-4-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-ethyl-4-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]phthalazine-1-carboxamide
PubChem CID2107430
Molecular FormulaC20H17N5O4S2
Molecular Weight455.52 g/mol
Exact Mass455.07
IUPAC Name3-ethyl-4-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]phthalazine-1-carboxamide
SMILESCCn1nc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c2ccccc2c1=O
InChIInChI=1S/C20H17N5O4S2/c1-2-25-19(27)16-6-4-3-5-15(16)17(23-25)18(26)22-13-7-9-14(10-8-13)31(28,29)24-20-21-11-12-30-20/h3-12H,2H2,1H3,(H,21,24)(H,22,26)
InChIKeyNZYQXABODMTCMN-UHFFFAOYSA-N
XLogP2.93
TPSA123.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2,2-Diphenyl-N-(4-(1,3-thiazol-2-ylsulfamoyl)phenyl)acetamide
CID 998021
Benzenesulfonamide, 4-(3-chloro-1,4-naphthoquinon-2-ylamino)-N-thiazol-2-yl-
CID 409040
3-phenyl-N-{4-[(1,3-thiazol-2-ylamino)sulfonyl]phenyl}propanamide
CID 1115153
N-[4-(thiazol-2-ylsulfamoyl)phenyl]-2-[[2-[[4-(thiazol-2-ylsulfamoyl)phenyl]carbamoyl]phenyl]disulfanyl]benzamide
CID 471787
4-[3-(3-Fluoro-benzoyl)-thioureido]-N-thiazol-2-yl-benzenesulfonamide
CID 1982030
4-oxo-3-propyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)phthalazine-1-carboxamide
CID 2080084
4-(1,3-dioxoisoindol-2-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide
CID 2083663
4-(4-morpholinylsulfonyl)-N-{4-[(1,3-thiazol-2-ylamino)sulfonyl]phenyl}benzamide
CID 2130259
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 2666714
4-[3-(4-Fluoro-benzoyl)-thioureido]-N-thiazol-2-yl-benzenesulfonamide
CID 3107107
3-methyl-N-[3-methyl-1-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butan-2-yl]benzamide
CID 4355749
2-methyl-5-methylsulfonyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide
CID 4852017

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]phthalazine-1-carboxamide?
The IUPAC name of 3-ethyl-4-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]phthalazine-1-carboxamide (CID 2107430) is 3-ethyl-4-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]phthalazine-1-carboxamide.
What is the SMILES notation for 3-ethyl-4-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]phthalazine-1-carboxamide?
The canonical SMILES for 3-ethyl-4-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]phthalazine-1-carboxamide is CCn1nc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c2ccccc2c1=O.
What is the InChIKey of 3-ethyl-4-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]phthalazine-1-carboxamide?
The InChIKey is NZYQXABODMTCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4S2/c1-2-25-19(27)16-6-4-3-5-15(16)17(23-25)18(26)22-13-7-9-14(10-8-13)31(28,29)24-20-21-11-12-30-20/h3-12H,2H2,1H3,(H,21,24)(H,22,26).
What are the key properties of 3-ethyl-4-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]phthalazine-1-carboxamide?
3-ethyl-4-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]phthalazine-1-carboxamide has a molecular weight of 455.52 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]phthalazine-1-carboxamide is sourced from PubChem (CID 2107430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).