N'-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide

C23H17N5O3S2 — CID 38846134

IUPACN'-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)c2ccc(-c3nc4ccccc4s3)s2)c2ccccc2c1=O
InChIInChI=1S/C23H17N5O3S2/c1-2-28-23(31)14-8-4-3-7-13(14)19(27-28)21(30)26-25-20(29)17-11-12-18(32-17)22-24-15-9-5-6-10-16(15)33-22/h3-12H,2H2,1H3,(H,25,29)(H,26,30)
InChIKeyXCFVETVMEBVQOL-UHFFFAOYSA-N
MW475.56 g/mol
LogP3.83
Rot. Bonds4

About N'-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide

N'-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide (PubChem CID 38846134) has the molecular formula C23H17N5O3S2 and a molecular weight of 475.56 g/mol. Its IUPAC name is N'-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
PubChem CID38846134
Molecular FormulaC23H17N5O3S2
Molecular Weight475.56 g/mol
Exact Mass475.08
IUPAC NameN'-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)c2ccc(-c3nc4ccccc4s3)s2)c2ccccc2c1=O
InChIInChI=1S/C23H17N5O3S2/c1-2-28-23(31)14-8-4-3-7-13(14)19(27-28)21(30)26-25-20(29)17-11-12-18(32-17)22-24-15-9-5-6-10-16(15)33-22/h3-12H,2H2,1H3,(H,25,29)(H,26,30)
InChIKeyXCFVETVMEBVQOL-UHFFFAOYSA-N
XLogP3.83
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-N'-(5-methylthiophene-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 27563716
N'-(3-chloro-1-benzothiophene-2-carbonyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 27563829
N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbohydrazide
CID 27564090
N-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide
CID 41439749
5-(1,3-benzothiazol-2-yl)-N-(2-ethylphenyl)thiophene-2-carboxamide
CID 4731587
N'-[3-(1H-benzimidazol-2-yl)propanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 27450251
2,4-dimethyl-N'-(4-oxo-3-propylphthalazine-1-carbonyl)-1,3-thiazole-5-carbohydrazide
CID 55341289
2-(3-chlorophenyl)-N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-methyl-1,3-thiazole-5-carbohydrazide
CID 26771539
N,5-bis(1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 5102836
5-(1,3-benzothiazol-2-yl)-N-[2-(benzylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 46461899
1-butyl-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea
CID 8746089
3-ethyl-N'-(2-naphthalen-2-yloxyacetyl)-4-oxophthalazine-1-carbohydrazide
CID 7979968

Frequently Asked Questions

What is the IUPAC name of N'-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The IUPAC name of N'-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide (CID 38846134) is N'-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The canonical SMILES for N'-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide is CCn1nc(C(=O)NNC(=O)c2ccc(-c3nc4ccccc4s3)s2)c2ccccc2c1=O.
What is the InChIKey of N'-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The InChIKey is XCFVETVMEBVQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O3S2/c1-2-28-23(31)14-8-4-3-7-13(14)19(27-28)21(30)26-25-20(29)17-11-12-18(32-17)22-24-15-9-5-6-10-16(15)33-22/h3-12H,2H2,1H3,(H,25,29)(H,26,30).
What are the key properties of N'-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
N'-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide has a molecular weight of 475.56 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide is sourced from PubChem (CID 38846134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).