ethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate

C18H18N4O4S — CID 4791044

IUPACethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2nn(CC)c(=O)c3ccccc23)nc1C
InChIInChI=1S/C18H18N4O4S/c1-4-22-16(24)12-9-7-6-8-11(12)13(21-22)15(23)20-18-19-10(3)14(27-18)17(25)26-5-2/h6-9H,4-5H2,1-3H3,(H,19,20,23)
InChIKeyFCYIMVIHLLMFPQ-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.61
Rot. Bonds5

About ethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4791044) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is ethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID4791044
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Nameethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2nn(CC)c(=O)c3ccccc23)nc1C
InChIInChI=1S/C18H18N4O4S/c1-4-22-16(24)12-9-7-6-8-11(12)13(21-22)15(23)20-18-19-10(3)14(27-18)17(25)26-5-2/h6-9H,4-5H2,1-3H3,(H,19,20,23)
InChIKeyFCYIMVIHLLMFPQ-UHFFFAOYSA-N
XLogP2.61
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiophene-3-carboxylate
CID 17442618
3-ethyl-N-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 2540338
ethyl 4-methyl-2-[[2-(9-oxoacridin-10-yl)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 6615144
N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbohydrazide
CID 27564090
ethyl 4-methyl-2-[[(2R)-2-(4-oxoquinazolin-3-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate
CID 71827680
2,4-dimethyl-N'-(4-oxo-3-propylphthalazine-1-carbonyl)-1,3-thiazole-5-carbohydrazide
CID 55341289
ethyl 2-[(5-ethylthiophene-2-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1244006
ethyl (E)-3-[4-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]phenyl]prop-2-enoate
CID 27902250
ethyl 4-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-1,3-thiazole-5-carboxylate
CID 53368822
ethyl 2-(ethoxycarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 897799
N-(2-chlorophenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 7733216
ethyl 2-[(4-iodobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 26266801

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 4791044) is ethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)c2nn(CC)c(=O)c3ccccc23)nc1C.
What is the InChIKey of ethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is FCYIMVIHLLMFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-4-22-16(24)12-9-7-6-8-11(12)13(21-22)15(23)20-18-19-10(3)14(27-18)17(25)26-5-2/h6-9H,4-5H2,1-3H3,(H,19,20,23).
What are the key properties of ethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 386.43 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4791044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).