5-bromo-2-chloro-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide

C23H14BrClN2O3S — CID 2202133

IUPAC5-bromo-2-chloro-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)cc1)c1cc(Br)ccc1Cl
InChIInChI=1S/C23H14BrClN2O3S/c24-15-7-10-19(25)18(12-15)21(28)27-23(31)26-16-8-5-13(6-9-16)17-11-14-3-1-2-4-20(14)30-22(17)29/h1-12H,(H2,26,27,28,31)
InChIKeyOODNFZKJQCXJMK-UHFFFAOYSA-N
MW513.80 g/mol
LogP6.00
Rot. Bonds3

About 5-bromo-2-chloro-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide

5-bromo-2-chloro-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide (PubChem CID 2202133) has the molecular formula C23H14BrClN2O3S and a molecular weight of 513.80 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
PubChem CID2202133
Molecular FormulaC23H14BrClN2O3S
Molecular Weight513.80 g/mol
Exact Mass511.96
IUPAC Name5-bromo-2-chloro-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)cc1)c1cc(Br)ccc1Cl
InChIInChI=1S/C23H14BrClN2O3S/c24-15-7-10-19(25)18(12-15)21(28)27-23(31)26-16-8-5-13(6-9-16)17-11-14-3-1-2-4-20(14)30-22(17)29/h1-12H,(H2,26,27,28,31)
InChIKeyOODNFZKJQCXJMK-UHFFFAOYSA-N
XLogP6.00
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.80
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-chloro-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 17314213
N-[(4-bromophenyl)carbamothioyl]-2-oxochromene-3-carboxamide
CID 2333906
3-chloro-4-methyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 17109812
2,4-dimethyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 2200235
3,4-dichloro-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 17109805
2-chloro-4-methyl-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 2231738
4-chloro-N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 5026512
N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 5094011
2-methoxy-N-[4-(2-oxochromen-3-yl)phenyl]benzamide
CID 1378119
5-bromo-2-methoxy-N-[[2-methoxy-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-methylbenzamide
CID 3945792
3-chloro-N-[4-[[4-(2-oxochromen-3-yl)benzoyl]amino]phenyl]benzamide
CID 3322024
2-chloro-N-[3-[[4-(2-oxochromen-3-yl)benzoyl]amino]phenyl]benzamide
CID 4572798

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-chloro-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide (CID 2202133) is 5-bromo-2-chloro-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)cc1)c1cc(Br)ccc1Cl.
What is the InChIKey of 5-bromo-2-chloro-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is OODNFZKJQCXJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrClN2O3S/c24-15-7-10-19(25)18(12-15)21(28)27-23(31)26-16-8-5-13(6-9-16)17-11-14-3-1-2-4-20(14)30-22(17)29/h1-12H,(H2,26,27,28,31).
What are the key properties of 5-bromo-2-chloro-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide?
5-bromo-2-chloro-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 513.80 g/mol, XLogP of 6.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 2202133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).