6-bromo-2-(4-methylsulfanylphenyl)imino-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide

C22H21BrN2O3S — CID 95184855

IUPAC6-bromo-2-(4-methylsulfanylphenyl)imino-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
SMILESCSc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@H]2CCCO2)cc1
InChIInChI=1S/C22H21BrN2O3S/c1-29-18-7-5-16(6-8-18)25-22-19(21(26)24-13-17-3-2-10-27-17)12-14-11-15(23)4-9-20(14)28-22/h4-9,11-12,17H,2-3,10,13H2,1H3,(H,24,26)/b25-22-/t17-/m1/s1
InChIKeyMFDHNHNNYNMUKM-JUZPYSENSA-N
MW473.39 g/mol
LogP5.06
Rot. Bonds5

About 6-bromo-2-(4-methylsulfanylphenyl)imino-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide

6-bromo-2-(4-methylsulfanylphenyl)imino-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide (PubChem CID 95184855) has the molecular formula C22H21BrN2O3S and a molecular weight of 473.39 g/mol. Its IUPAC name is 6-bromo-2-(4-methylsulfanylphenyl)imino-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide.

Molecular Properties

Compound Name6-bromo-2-(4-methylsulfanylphenyl)imino-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
PubChem CID95184855
Molecular FormulaC22H21BrN2O3S
Molecular Weight473.39 g/mol
Exact Mass472.05
IUPAC Name6-bromo-2-(4-methylsulfanylphenyl)imino-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
SMILESCSc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@H]2CCCO2)cc1
InChIInChI=1S/C22H21BrN2O3S/c1-29-18-7-5-16(6-8-18)25-22-19(21(26)24-13-17-3-2-10-27-17)12-14-11-15(23)4-9-20(14)28-22/h4-9,11-12,17H,2-3,10,13H2,1H3,(H,24,26)/b25-22-/t17-/m1/s1
InChIKeyMFDHNHNNYNMUKM-JUZPYSENSA-N
XLogP5.06
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.39
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-bromo-2-(4-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184750
ethyl 4-[[6-bromo-3-(oxolan-2-ylmethylcarbamoyl)chromen-2-ylidene]amino]benzoate
CID 51366912
6-bromo-2-(3-chloro-4-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184848
6-bromo-2-(3-methylphenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
CID 51366891
7-hydroxy-2-(4-methylsulfanylphenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
CID 135631778
6-bromo-2-(2-methylphenyl)imino-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184747
6-bromo-2-(2-fluoro-5-methylphenyl)imino-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184857
6-bromo-2-(2-chlorophenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184810
6-bromo-2-(3-fluoro-2-methylphenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
CID 51366947
6-bromo-2-(5-chloro-2-methylphenyl)imino-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184843
6-bromo-2-(3-chloro-2-fluorophenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
CID 51366926
6-bromo-2-(2-ethoxyphenyl)imino-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184777

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(4-methylsulfanylphenyl)imino-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide?
The IUPAC name of 6-bromo-2-(4-methylsulfanylphenyl)imino-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide (CID 95184855) is 6-bromo-2-(4-methylsulfanylphenyl)imino-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide.
What is the SMILES notation for 6-bromo-2-(4-methylsulfanylphenyl)imino-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide?
The canonical SMILES for 6-bromo-2-(4-methylsulfanylphenyl)imino-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide is CSc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@H]2CCCO2)cc1.
What is the InChIKey of 6-bromo-2-(4-methylsulfanylphenyl)imino-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide?
The InChIKey is MFDHNHNNYNMUKM-JUZPYSENSA-N. The full InChI is InChI=1S/C22H21BrN2O3S/c1-29-18-7-5-16(6-8-18)25-22-19(21(26)24-13-17-3-2-10-27-17)12-14-11-15(23)4-9-20(14)28-22/h4-9,11-12,17H,2-3,10,13H2,1H3,(H,24,26)/b25-22-/t17-/m1/s1.
What are the key properties of 6-bromo-2-(4-methylsulfanylphenyl)imino-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide?
6-bromo-2-(4-methylsulfanylphenyl)imino-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide has a molecular weight of 473.39 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(4-methylsulfanylphenyl)imino-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide is sourced from PubChem (CID 95184855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).