2-[(E)-C-ethyl-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]indene-1,3-dione

C22H19N3O2S — CID 139216763

IUPAC2-[(E)-C-ethyl-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]indene-1,3-dione
SMILESCC/C(=N\Nc1nc(-c2ccc(C)cc2)cs1)C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H19N3O2S/c1-3-17(19-20(26)15-6-4-5-7-16(15)21(19)27)24-25-22-23-18(12-28-22)14-10-8-13(2)9-11-14/h4-12,19H,3H2,1-2H3,(H,23,25)/b24-17+
InChIKeyMECCGFVZVQYHJM-JJIBRWJFSA-N
MW389.48 g/mol
LogP4.99
Rot. Bonds5

About 2-[(E)-C-ethyl-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]indene-1,3-dione

2-[(E)-C-ethyl-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]indene-1,3-dione (PubChem CID 139216763) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-[(E)-C-ethyl-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]indene-1,3-dione.

Molecular Properties

Compound Name2-[(E)-C-ethyl-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]indene-1,3-dione
PubChem CID139216763
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name2-[(E)-C-ethyl-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]indene-1,3-dione
SMILESCC/C(=N\Nc1nc(-c2ccc(C)cc2)cs1)C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H19N3O2S/c1-3-17(19-20(26)15-6-4-5-7-16(15)21(19)27)24-25-22-23-18(12-28-22)14-10-8-13(2)9-11-14/h4-12,19H,3H2,1-2H3,(H,23,25)/b24-17+
InChIKeyMECCGFVZVQYHJM-JJIBRWJFSA-N
XLogP4.99
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-methylphenyl)-N-[(E)-1-(4-methylphenyl)ethylideneamino]-1,3-thiazol-2-amine
CID 5333462
N-[(E)-1-(4-methylphenyl)ethylideneamino]-4-[4-[2-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]phenyl]-1,3-thiazol-2-amine
CID 139236117
N-[(E)-1-(3-bromophenyl)propylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 127034218
ethyl (2E)-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]propanoate
CID 13157648
4-[C-methyl-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]phenol
CID 4232846
N-[(E)-1-(4-ethoxyphenyl)ethylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 23102412
4-(4-methylphenyl)-N-[(Z)-1-(4-phenylmethoxyphenyl)ethylideneamino]-1,3-thiazol-2-amine
CID 17368289
4-(4-bromophenyl)-N-[(E)-1-(4-methylphenyl)ethylideneamino]-1,3-thiazol-2-amine;hydrobromide
CID 90484377
N-[[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 3315921
4-(4-chlorophenyl)-N-(propan-2-ylideneamino)-1,3-thiazol-2-amine
CID 17163601
(3S)-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-oxo-4H-isochromene-3-carboxamide
CID 25477860
N-[4-[2-(2-propan-2-ylidenehydrazinyl)-1,3-thiazol-4-yl]phenyl]acetamide
CID 4540074

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-C-ethyl-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]indene-1,3-dione?
The IUPAC name of 2-[(E)-C-ethyl-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]indene-1,3-dione (CID 139216763) is 2-[(E)-C-ethyl-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]indene-1,3-dione.
What is the SMILES notation for 2-[(E)-C-ethyl-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]indene-1,3-dione?
The canonical SMILES for 2-[(E)-C-ethyl-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]indene-1,3-dione is CC/C(=N\Nc1nc(-c2ccc(C)cc2)cs1)C1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(E)-C-ethyl-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]indene-1,3-dione?
The InChIKey is MECCGFVZVQYHJM-JJIBRWJFSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-3-17(19-20(26)15-6-4-5-7-16(15)21(19)27)24-25-22-23-18(12-28-22)14-10-8-13(2)9-11-14/h4-12,19H,3H2,1-2H3,(H,23,25)/b24-17+.
What are the key properties of 2-[(E)-C-ethyl-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]indene-1,3-dione?
2-[(E)-C-ethyl-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]indene-1,3-dione has a molecular weight of 389.48 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-C-ethyl-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]indene-1,3-dione is sourced from PubChem (CID 139216763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).