3-[N-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]chromen-2-one

C22H19N3O2S — CID 3136095

IUPAC3-[N-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]chromen-2-one
SMILESCC(=NNc1nc(-c2cc(C)ccc2C)cs1)c1cc2ccccc2oc1=O
InChIInChI=1S/C22H19N3O2S/c1-13-8-9-14(2)17(10-13)19-12-28-22(23-19)25-24-15(3)18-11-16-6-4-5-7-20(16)27-21(18)26/h4-12H,1-3H3,(H,23,25)
InChIKeyOTNJTWXVHOWSBJ-UHFFFAOYSA-N
MW389.48 g/mol
LogP5.37
Rot. Bonds4

About 3-[N-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]chromen-2-one

3-[N-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]chromen-2-one (PubChem CID 3136095) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is 3-[N-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]chromen-2-one.

Molecular Properties

Compound Name3-[N-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]chromen-2-one
PubChem CID3136095
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name3-[N-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]chromen-2-one
SMILESCC(=NNc1nc(-c2cc(C)ccc2C)cs1)c1cc2ccccc2oc1=O
InChIInChI=1S/C22H19N3O2S/c1-13-8-9-14(2)17(10-13)19-12-28-22(23-19)25-24-15(3)18-11-16-6-4-5-7-20(16)27-21(18)26/h4-12H,1-3H3,(H,23,25)
InChIKeyOTNJTWXVHOWSBJ-UHFFFAOYSA-N
XLogP5.37
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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

3-[(E)-C-methyl-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]carbonimidoyl]chromen-2-one
CID 90666203
3-[N-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]chromen-2-one
CID 176551010
3-[2-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 50900476
3-[2-[(2E)-2-(3-methylbutan-2-ylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 50900301
N-[1-(4-bromophenyl)ethylideneamino]-4-(2,5-dimethylphenyl)-1,3-thiazol-2-amine
CID 3136093
3-[(E)-C-methyl-N-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]carbonimidoyl]chromen-2-one
CID 139224805
3-hydroxy-4-[4-[C-methyl-N-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]carbonimidoyl]phenyl]chromen-2-one
CID 139210840
3-[2-(2-benzhydrylidenehydrazinyl)-1,3-thiazol-4-yl]chromen-2-one
CID 4006186
6-chloro-3-[2-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 15853771
3-[2-[(2E)-2-hex-5-en-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 50900382
3-[2-[(2E)-2-octan-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 50900385
6-chloro-3-[2-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 15853770

Frequently Asked Questions

What is the IUPAC name of 3-[N-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]chromen-2-one?
The IUPAC name of 3-[N-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]chromen-2-one (CID 3136095) is 3-[N-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]chromen-2-one.
What is the SMILES notation for 3-[N-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]chromen-2-one?
The canonical SMILES for 3-[N-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]chromen-2-one is CC(=NNc1nc(-c2cc(C)ccc2C)cs1)c1cc2ccccc2oc1=O.
What is the InChIKey of 3-[N-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]chromen-2-one?
The InChIKey is OTNJTWXVHOWSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-13-8-9-14(2)17(10-13)19-12-28-22(23-19)25-24-15(3)18-11-16-6-4-5-7-20(16)27-21(18)26/h4-12H,1-3H3,(H,23,25).
What are the key properties of 3-[N-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]chromen-2-one?
3-[N-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]chromen-2-one has a molecular weight of 389.48 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]chromen-2-one is sourced from PubChem (CID 3136095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).