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

C20H14ClN3O2S — CID 176551010

IUPAC3-[N-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]chromen-2-one
SMILESCC(=NNc1nc(-c2cccc(Cl)c2)cs1)c1cc2ccccc2oc1=O
InChIInChI=1S/C20H14ClN3O2S/c1-12(16-10-14-5-2-3-8-18(14)26-19(16)25)23-24-20-22-17(11-27-20)13-6-4-7-15(21)9-13/h2-11H,1H3,(H,22,24)
InChIKeyUDGCELZGRSWLLN-UHFFFAOYSA-N
MW395.87 g/mol
LogP5.41
Rot. Bonds4

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

3-[N-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]chromen-2-one (PubChem CID 176551010) has the molecular formula C20H14ClN3O2S and a molecular weight of 395.87 g/mol. Its IUPAC name is 3-[N-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]chromen-2-one.

Molecular Properties

Compound Name3-[N-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]chromen-2-one
PubChem CID176551010
Molecular FormulaC20H14ClN3O2S
Molecular Weight395.87 g/mol
Exact Mass395.05
IUPAC Name3-[N-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]chromen-2-one
SMILESCC(=NNc1nc(-c2cccc(Cl)c2)cs1)c1cc2ccccc2oc1=O
InChIInChI=1S/C20H14ClN3O2S/c1-12(16-10-14-5-2-3-8-18(14)26-19(16)25)23-24-20-22-17(11-27-20)13-6-4-7-15(21)9-13/h2-11H,1H3,(H,22,24)
InChIKeyUDGCELZGRSWLLN-UHFFFAOYSA-N
XLogP5.41
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.87
LogP ≤ 55.41
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-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]chromen-2-one
CID 139225160
3-[N-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]chromen-2-one
CID 3136095
8-ethoxy-3-[(E)-C-methyl-N-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]chromen-2-one
CID 177374580
6-chloro-3-[2-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 15853770
3-[(E)-C-methyl-N-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]carbonimidoyl]chromen-2-one
CID 139224805
3-[2-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 50900476
4-(4-chlorophenyl)-N-[(E)-1-naphthalen-1-ylethylideneamino]-1,3-thiazol-2-amine
CID 90486882
3-[2-[(2E)-2-(3-methylbutan-2-ylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 50900301
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
2-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]benzo[f]chromen-3-one
CID 71739722
6-chloro-3-[2-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 15853771

Frequently Asked Questions

What is the IUPAC name of 3-[N-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]chromen-2-one?
The IUPAC name of 3-[N-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]chromen-2-one (CID 176551010) is 3-[N-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]chromen-2-one.
What is the SMILES notation for 3-[N-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]chromen-2-one?
The canonical SMILES for 3-[N-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]chromen-2-one is CC(=NNc1nc(-c2cccc(Cl)c2)cs1)c1cc2ccccc2oc1=O.
What is the InChIKey of 3-[N-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]chromen-2-one?
The InChIKey is UDGCELZGRSWLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O2S/c1-12(16-10-14-5-2-3-8-18(14)26-19(16)25)23-24-20-22-17(11-27-20)13-6-4-7-15(21)9-13/h2-11H,1H3,(H,22,24).
What are the key properties of 3-[N-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]chromen-2-one?
3-[N-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]chromen-2-one has a molecular weight of 395.87 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]chromen-2-one is sourced from PubChem (CID 176551010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).